2-(4-(4-chlorophenoxy)phenyl)-1H-benzo[d]imidazole-5-carboxylic acid
Basic information
- CAS
516480-80-1- Standard SMILES
O=C(O)c1ccc2nc(-c3ccc(Oc4ccc(Cl)cc4)cc3)[nH]c2c1- InChIKey
IYDLNJYJAXUZOJ-UHFFFAOYSA-N- Molecular formula
- C20H13ClN2O3
- Average molar mass
- 364.8 g/mol
- Monoisotopic mass
- 364.06147
Names & identifiers
- Preferred name
- 2-(4-(4-chlorophenoxy)phenyl)-1H-benzo[d]imidazole-5-carboxylic acid
- IUPAC
- 2-[4-(4-chlorophenoxy)phenyl]-3H-benzimidazole-5-carboxylic acid
- English name
- 2-(4-(4-chlorophenoxy)phenyl)-1H-benzo[d]iMidazole-5-carboxylic acid
- Molecular formula
- C20H13ClN2O3
- Molecular weight
- 364.78182
Names & synonyms
516480-80-12-(4-(4-chlorophenoxy)phenyl)-1H-benzo[d]imidazole-5-carboxylic acidBML277 AcidCHEMBL2084632-[4-(4-chlorophenoxy)phenyl]-3H-benzimidazole-5-carboxylic acidorb1740317SCHEMBL3916411SCHEMBL6645851DTXSID601171761GLXC-10858BDBM50181265T69163
Show more names
1H-Benzimidazole-6-carboxylic acid, 2-[4-(4-chlorophenoxy)phenyl]-
2-[4-(4-Chlorophenoxy)phenyl]-1H-benzimidazole-6-carboxylic acid
Database identifiers
- CAS
516480-80-1- PubChem CID
- 10155700
- DTXSID
DTXSID601171761- ChEMBL
CHEMBL208463
Properties
Computed structural properties
- XLogP
- 4.9
- Topological polar surface area
- 75.2 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 489
Physicochemical properties
- Boiling point
- 613.3 · 613.3±63.0 °C(Predicted)
- Density
- 1.428 · 1.428±0.06 g/cm3(Predicted)
- pka
- 3.28 · 3.28±0.30(Predicted)
Chemistry & industry
Applications
DescriptionBML277 Acid is a metabolite of BML277 which is a selective checkpoint kinase 2 inhibitor.
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Compound notes
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