Ts-72
Also known as Ts 72, Ts72, N-(p-Di(2-chloroethyl)aminophenylbutyryl)-p-aminobenzoic acid
Key facts
What buyers check first
- CAS number
- 80497-41-2
- Formula
- C21H24Cl2N2O3
- Molar mass
- 423.34 g/mol
- HS code
- 292429
- Category
- Screening compounds
What is Ts-72?
Plain description, key identifiers and synonyms
Ts-72 is a chemical substance with the molecular formula C21H24Cl2N2O3 and a molar mass of 423.34 g/mol. Its CAS registry number is 80497-41-2. The IUPAC name is 4-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]benzoic acid.
Identifiers
Registry numbers, names and line notations, tap to copy
- IUPAC name
- 4-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]benzoic acid
- CAS number
- 80497-41-2 CAS number cross-checked
- Molecular formula
- C21H24Cl2N2O3
- InChIKey
- YUBXXCXMEWHANB-UHFFFAOYSA-N
- InChI
- InChI=1S/C21H24Cl2N2O3/c22-12-14-25(15-13-23)19-10-4-16(5-11-19)2-1-3-20(26)24-18-8-6-17(7-9-18)21(27)28/h4-11H,1-3,12-15H2,(H,24,26)(H,27,28)
- SMILES (canonical and isomeric)
- C1=CC(=CC=C1CCCC(=O)NC2=CC=C(C=C2)C(=O)O)N(CCCl)CCCl
Synonyms
- Ts 72
- Ts72
- N-(p-Di(2-chloroethyl)aminophenylbutyryl)-p-aminobenzoic acid
- 4-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]benzoic acid
- 4-(4-{4-[bis(2-chloroethyl)amino]phenyl}butanamido)benzoic acid
Physical and chemical properties
Measured values and descriptors computed from the structure
Physical and chemical properties
Measured values, check the supplier specification for your grade
No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.
Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.
Computed descriptors
Calculated from the structure, useful for screening and formulation
| Molecular weight | 423.34 g/molcalc.Computed value |
|---|---|
| Exact mass | 422.1164 Dacalc.Computed value |
| LogP (octanol/water) | 4.63calc.Computed value |
| Topological polar surface area | 69.64 Ųcalc.Computed value |
| Hydrogen bond donors | 2calc.Computed value |
| Hydrogen bond acceptors | 3calc.Computed value |
| Rotatable bonds | 11calc.Computed value |
| Heavy atoms | 28calc.Computed value |
| Rings | 2calc.Computed value |
| Aromatic rings | 2calc.Computed value |
| Fraction sp3 carbons | 0.33calc.Computed value |
| Formal charge | 0calc.Computed value |
| Stereocentres | 0calc.Computed value |
| Lipinski rule of five | Passes (0 violations)calc.Computed value |
Calculated for screening. Confirm critical figures with the supplier.
Murcko scaffold
The ring system that remains when every side chain is removed
O=C(CCCc1ccccc1)Nc1ccccc1
2 rings, 18 atoms, the N-Phenylbenzenebutanamide ring system.
179 other chemicals share this scaffoldSafety and hazards
GHS classification summary, not a safety data sheet
No GHS hazard classification is recorded for this substance yet. That does not mean it is harmless.
GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.
Ts-72 suppliers
Sponsored listings first, then the documented ranking: membership, verification, replies, completeness, freshness and ratings
Post one free request and suppliers who make or trade Ts-72 can send you quotes. Your contact details stay private until you accept a quote.
Ts-72 price
Indicative price range per kg from live supplier offers
Suppliers quote this chemical on request. Send one free request and compare quotes side by side.
Uses and applications
What the substance is used for, by industry and function
Industries and functions
Regulatory status
Inventories, regulations and trade controls that list this substance
No regulatory list memberships are recorded for this substance yet. Always check the rules of the importing and exporting country before trade.
HS code and trade data
Customs classification and reported world trade statistics
Global trade
World import and export statistics for the HS code Ts-72 is traded under.
Cyclic amides (including cyclic carbamates) and their derivatives, salts thereof, other
- China32.3%
- Switzerland * partner reported13.6%
- Norway * partner reported12.8%
- United States15.9%
- Ireland15.8%
- Germany11.9%
* Partner reported figures, a lower bound.
The HS code shown for Ts-72 is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.
Related chemicals
Parent and salt forms, stereoisomers, similar structures and isomers
Similar structures
Nearest neighbours by Morgan fingerprint Tanimoto similarity
![4-{4-[Bis(2-chloroethyl)amino]phenyl}-n-phenylbutanamide chemical structure, C20H24Cl2N2O, CAS 53760-51-3](/s/KKPOEPDTULPKGP-UHFFFAOYSA-N.svg)
![4-[4-[Bis(2-chloroethyl)amino]phenyl]-N-(4-bromophenyl)butanamide chemical structure, C20H23BrCl2N2O, CAS 53760-53-5](/s/BKAABHXMEXDARY-UHFFFAOYSA-N.svg)
![4-{4-[Bis(2-chloroethyl)amino]phenyl}-N-(4-methoxyphenyl)butanamide chemical structure, C21H26Cl2N2O2, CAS 53760-55-7](/s/OESJIMGGLYRELO-UHFFFAOYSA-N.svg)
![4-{4-[Bis(2-chloroethyl)amino]phenyl}-N-[4-(methylsulfanyl)phenyl]butanamide chemical structure, C21H26Cl2N2OS, CAS 53760-56-8](/s/TUCDJGYBGHMPGR-UHFFFAOYSA-N.svg)
![N-Benzyl-4-{4-[bis(2-chloroethyl)amino]phenyl}butanamide chemical structure, C21H26Cl2N2O, CAS 118790-76-4](/s/OJZUKCOMYQAOMB-UHFFFAOYSA-N.svg)
Same formula isomers
Different compounds that share this molecular formula
![2-(2,5-Dichlorophenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-one chemical structure, C21H24Cl2N2O3, CAS 438197-22-9](/s/YLIPNNVRBGXUEX-UHFFFAOYSA-N.svg)
![N-{1-[(3,4-Dichlorophenyl)methyl]piperidin-4-yl}-2-(4-methoxyphenoxy)acetamide chemical structure, C21H24Cl2N2O3, CAS 479556-00-8](/s/BUYFALKIGQGAHK-UHFFFAOYSA-N.svg)
![3-[4-(2,4-Dichlorophenoxy)butanoylamino]-N-(2-methylpropyl)benzamide chemical structure, C21H24Cl2N2O3, CAS 610262-05-0](/s/INYLQICXQWYZDM-UHFFFAOYSA-N.svg)
![N-tert-Butyl-4-[4-(2,4-dichlorophenoxy)butanoylamino]benzamide chemical structure, C21H24Cl2N2O3, CAS 667410-05-1](/s/DJNNXHRLGKRUDG-UHFFFAOYSA-N.svg)
Frequently asked questions
Quick answers about Ts-72, based on the data on this page
What is Ts-72?
What is the CAS number of Ts-72?
What is the molecular formula and weight of Ts-72?
What is Ts-72 used for?
Is Ts-72 hazardous?
What is the HS code of Ts-72?
Where can I buy Ts-72?
What is the price of Ts-72?
Guides for buyers
Practical guides that help when you source, ship or handle Ts-72
- Guide, Chemical identityCAS registry numbers explainedWhat a CAS number identifies, how the check digit works, why one chemical can have several numbers and what a CAS number cannot tell you about a product.Read
- Article, SourcingHow to write an RFQ that gets fast and accurate quotesWhat suppliers need to quote quickly and comparably: exact product identity, quantity and packing, delivery terms, documents, samples and payment, with a ready to use template.Read
- Guide, Trade and logisticsHS codes for chemicals and why they matterHow the Harmonized System classifies chemicals, the chapters that matter, the rules for chemically defined compounds and mixtures, and practical steps to find the right code.Read
Get quotes for Ts-72
Embed this structure on your websiteShow code
Paste this code into your page to show the 2D structure of Ts-72 with a 3D view, its CAS number where known and a link back to this page. Free to use with the link kept.
<iframe src="https://www.compoundlist.com/embed/structure/ts-72-80497-41-2" title="Ts-72 structure on CompoundList" width="360" height="420" style="border:1px solid #E7E2DA;border-radius:12px;max-width:100%" loading="lazy" referrerpolicy="strict-origin-when-cross-origin"></iframe>Explore more in Screening compounds or HS code 292429