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Screening compounds

Chlorambucyl-proline

Also known as N-(4-(4-(N,N-Bis(2-chloroethyl)amino)phenyl)butyryl)-L-proline, L-Proline, 1-(4-(4-(bis(2-chloroethyl)amino)phenyl)-1-oxobutyl)-, (2S)-1-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyl]pyrrolidine-2-carboxylic acid

CAS 81050-71-7Formula C19H26Cl2N2O3Molar mass 401.33 g/mol
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Chlorambucyl-proline chemical structure, C19H26Cl2N2O3, CAS 81050-71-7
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
81050-71-7
Formula
C19H26Cl2N2O3
Molar mass
401.33 g/mol
HS code
293399
Category
Screening compounds

What is Chlorambucyl-proline?

Plain description, key identifiers and synonyms

Chlorambucyl-proline is a chemical substance with the molecular formula C19H26Cl2N2O3 and a molar mass of 401.33 g/mol. Its CAS registry number is 81050-71-7. The IUPAC name is (2S)-1-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyl]pyrrolidine-2-carboxylic acid.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(2S)-1-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyl]pyrrolidine-2-carboxylic acid
CAS number
81050-71-7 CAS number cross-checked
Molecular formula
C19H26Cl2N2O3
InChIKey
YNNHDRBQITYXLB-KRWDZBQOSA-N
InChI
InChI=1S/C19H26Cl2N2O3/c20-10-13-22(14-11-21)16-8-6-15(7-9-16)3-1-5-18(24)23-12-2-4-17(23)19(25)26/h6-9,17H,1-5,10-14H2,(H,25,26)/t17-/m0/s1
Canonical SMILES
O=C(O)C1CCCN1C(=O)CCCc1ccc(N(CCCl)CCCl)cc1
Isomeric SMILES
C1C[C@H](N(C1)C(=O)CCCC2=CC=C(C=C2)N(CCCl)CCCl)C(=O)O

Synonyms

  • N-(4-(4-(N,N-Bis(2-chloroethyl)amino)phenyl)butyryl)-L-proline
  • L-Proline, 1-(4-(4-(bis(2-chloroethyl)amino)phenyl)-1-oxobutyl)-
  • (2S)-1-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyl]pyrrolidine-2-carboxylic acid
  • 1-(4-{4-[bis(2-chloroethyl)amino]phenyl}butanoyl)-l-proline
  • 1-(4-{4-[Bis(2-chloroethyl)amino]phenyl}butanoyl)proline

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
401.33 g/molcalc.
Exact mass
400.132 Dacalc.
LogP (octanol/water)
3.37calc.
Topological polar surface area
60.85 Ųcalc.
Hydrogen bond donors
1calc.
Hydrogen bond acceptors
3calc.
Rotatable bonds
10calc.
Heavy atoms
26calc.
Rings
2calc.
Aromatic rings
1calc.
Fraction sp3 carbons
0.58calc.
Formal charge
0calc.
Stereocentres
1calc.
Lipinski rule of five
Passes (0 violations)calc.

Calculated for screening. Confirm critical figures with the supplier.

Murcko scaffold

The ring system that remains when every side chain is removed

Murcko scaffold of this chemical, O=C(CCCc1ccccc1)N1CCCC1

O=C(CCCc1ccccc1)N1CCCC1

2 rings, 16 atoms.

9 other chemicals share this scaffold

Safety 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.

Chlorambucyl-proline suppliers

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Chlorambucyl-proline price

Indicative price range per kg from live supplier offers

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Uses and applications

What the substance is used for, by industry and function

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 Chlorambucyl-proline is traded under.

HS 2933.99Indicative HS code

Heterocyclic compounds with nitrogen hetero-atom(s) only, other

World exports in 2024
$12.1B
−31.0% vs 2023, imports $28.8B
2019 to 2024
Top exporters
  1. China30.5%
  2. India * partner reported16.3%
  3. Ireland9.0%
Top importers
  1. Slovenia31.7%
  2. Italy24.2%
  3. United States5.0%

* Partner reported figures, a lower bound.

Reported customs values in USD, not prices.Full trade data

The HS code shown for Chlorambucyl-proline is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Chlorambucyl-proline, based on the data on this page

What is Chlorambucyl-proline?

Chlorambucyl-proline is a chemical substance with the molecular formula C19H26Cl2N2O3 and a molar mass of 401.33 g/mol. Its CAS registry number is 81050-71-7. The IUPAC name is (2S)-1-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyl]pyrrolidine-2-carboxylic acid.

What is the CAS number of Chlorambucyl-proline?

The CAS registry number of Chlorambucyl-proline is 81050-71-7.

What is the molecular formula and weight of Chlorambucyl-proline?

The molecular formula of Chlorambucyl-proline is C19H26Cl2N2O3 and its molar mass is 401.33 g/mol.

What is Chlorambucyl-proline used for?

Known uses and roles of Chlorambucyl-proline include building blocks in research and laboratory and screening compounds in research and laboratory.

Is Chlorambucyl-proline hazardous?

No GHS hazard classification for Chlorambucyl-proline is recorded on CompoundList yet. That does not prove it is safe. Always read the supplier safety data sheet.

What is the HS code of Chlorambucyl-proline?

Chlorambucyl-proline is usually classified under HS code 293399 (Heterocyclic compounds with nitrogen hetero-atom(s) only, other). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Chlorambucyl-proline?

Post a free request on CompoundList and suppliers of Chlorambucyl-proline will send you quotes. Your contact details stay private until you accept a quote.

What is the price of Chlorambucyl-proline?

Suppliers quote Chlorambucyl-proline on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

Guides for buyers

Practical guides that help when you source, ship or handle Chlorambucyl-proline

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Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
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