Agn-PC-0mvvdo
Also known as 2,5-Bis(1H-1,3-benzimidazol-2-yl)benzene-1,4-dicarboxylic acid
Key facts
What buyers check first
- CAS number
- 41887-96-1
- Formula
- C22H14N4O4
- Molar mass
- 398.38 g/mol
- HS code
- 293399
- Category
- Screening compounds
What is Agn-PC-0mvvdo?
Plain description, key identifiers and synonyms
Agn-PC-0mvvdo is a chemical substance with the molecular formula C22H14N4O4 and a molar mass of 398.38 g/mol. Its CAS registry number is 41887-96-1. The IUPAC name is 2,5-bis(1H-benzimidazol-2-yl)terephthalic acid.
Identifiers
Registry numbers, names and line notations, tap to copy
- IUPAC name
- 2,5-bis(1H-benzimidazol-2-yl)terephthalic acid
- CAS number
- 41887-96-1 CAS number cross-checked
- Molecular formula
- C22H14N4O4
- InChIKey
- XIXSFKZVUQGHBF-UHFFFAOYSA-N
- InChI
- InChI=1S/C22H14N4O4/c27-21(28)13-10-12(20-25-17-7-3-4-8-18(17)26-20)14(22(29)30)9-11(13)19-23-15-5-1-2-6-16(15)24-19/h1-10H,(H,23,24)(H,25,26)(H,27,28)(H,29,30)
- SMILES (canonical and isomeric)
- C1=CC=C2C(=C1)NC(=N2)C3=CC(=C(C=C3C(=O)O)C4=NC5=CC=CC=C5N4)C(=O)O
Synonyms
- 2,5-Bis(1H-1,3-benzimidazol-2-yl)benzene-1,4-dicarboxylic 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 | 398.38 g/molcalc.Computed value |
|---|---|
| Exact mass | 398.1015 Dacalc.Computed value |
| LogP (octanol/water) | 4.17calc.Computed value |
| Topological polar surface area | 132 Ųcalc.Computed value |
| Hydrogen bond donors | 4calc.Computed value |
| Hydrogen bond acceptors | 4calc.Computed value |
| Rotatable bonds | 4calc.Computed value |
| Heavy atoms | 30calc.Computed value |
| Rings | 5calc.Computed value |
| Aromatic rings | 5calc.Computed value |
| Fraction sp3 carbons | 0calc.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
![Murcko scaffold of this chemical, c1ccc2[nH]c(-c3ccc(-c4nc5ccccc5[nH]4)cc3)nc2c1](/scaffold/WHEVDDQAPKQQAV-UHFFFAOYSA-N/structure.svg)
c1ccc2[nH]c(-c3ccc(-c4nc5ccccc5[nH]4)cc3)nc2c1
5 rings, 24 atoms, the 2,2'-(1,4-Phenylene)bis(1H-benzimidazole) ring system.
9 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.
Agn-PC-0mvvdo suppliers
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Agn-PC-0mvvdo 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 Agn-PC-0mvvdo is traded under.
Heterocyclic compounds with nitrogen hetero-atom(s) only, other
- Slovenia31.7%
- Italy24.2%
- United States5.0%
* Partner reported figures, a lower bound.
The HS code shown for Agn-PC-0mvvdo 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
![2-(1H-Benzo[d]imidazol-2-yl)benzoic acid hydrochloride chemical structure, C14H11ClN2O2, CAS 37881-99-5](/s/YFZDNADEGQMTKD-UHFFFAOYSA-N.svg)
![1-(2-(1H-Benzo[d]imidazol-2-yl)phenyl)ethanone chemical structure, C15H12N2O, CAS 710311-76-5](/s/FDQJXCVWPDHUCT-UHFFFAOYSA-N.svg)
![2-(1H-Benzo[d]imidazol-2-yl)benzamide chemical structure, C14H11N3O, CAS 446832-70-8](/s/JLLLDVVHSNUMHE-UHFFFAOYSA-N.svg)
![5-(1H-Benzo[d]imidazol-2-yl)isophthalic acid chemical structure, C15H10N2O4, CAS 1220337-44-9](/s/KZROUWOSLQRUPH-UHFFFAOYSA-N.svg)
![2-[2-(1H-Benzimidazol-2-yl)phenyl]-1H-benzimidazole chemical structure, C20H14N4, CAS 4506-61-0](/s/NQVCKXMOMGRVES-UHFFFAOYSA-N.svg)
Same formula isomers
Different compounds that share this molecular formula
![2-[3-(6-Carboxy-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-carboxylic acid chemical structure, C22H14N4O4, CAS 70553-62-7](/s/TYWUMOFNWPUZTE-UHFFFAOYSA-N.svg)
![(2E)-3-[5-(4-Methyl-2-nitrophenyl)furan-2-yl]-2-(4-oxo-3,4-dihydroquinazolin-2-yl)prop-2-enenitrile chemical structure, C22H14N4O4, CAS 627890-44-2](/s/BPWPLZQIEGXBGZ-SDNWHVSQSA-N.svg)
![5,7,12,14-Tetrahydro-7,14-dioxoquino[2,3-b]acridine-2,9-dicarboxamide chemical structure, C22H14N4O4, CAS 32892-89-0](/s/ATZRWFMBPNCDIO-UHFFFAOYSA-N.svg)
![2,6-Bis(pyridin-4-ylmethyl)pyrrolo[3,4-f]isoindole-1,3,5,7(2H,6H)-tetraone chemical structure, C22H14N4O4, CAS 126476-59-3](/s/CSCYUJUWLZDQJH-UHFFFAOYSA-N.svg)
![2,6-Bis(4-aminophenyl)pyrrolo[3,4-f]isoindole-1,3,5,7(2H,6H)-tetraone chemical structure, C22H14N4O4, CAS 49629-50-7](/s/HUUQBKZHDXODTE-UHFFFAOYSA-N.svg)
![4,4'-[1,3-Phenylenedi(1,3,4-oxadiazol-2-yl-5-ylidene)]di(cyclohexa-2,5-dien-1-one) chemical structure, C22H14N4O4, CAS 139521-50-9](/s/MLLOHXHZOHGFDG-UHFFFAOYSA-N.svg)
Guides for buyers
Practical guides that help when you source, ship or handle Agn-PC-0mvvdo
- 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
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