1-[4-(dimethylamino)phenyl]-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase ID: 117516
• Molecular Formular: C16H15N3O2
• Molecular Mass: 281.3092
• Monoisotopic Mass: 281.11642674
• SMILES: n1(cnc2c1ccc(C(=O)O)c2)c1ccc(N(C)C)cc1
• Canonical SMILES: CN(c1ccc(cc1)n1cnc2c1ccc(c2)C(=O)O)C
• InChI: InChI=1S/C16H15N3O2/c1-18(2)12-4-6-13(7-5-12)19-10-17-14-9-11(16(20)21)3-8-15(14)19/h3-10H,1-2H3,(H,20,21)
• InChIKey: BZBXIBLSKIGCGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(dimethylamino)phenyl]-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC Traditional name: 1-[4-(dimethylamino)phenyl]-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 1-[4-(dimethylamino)phenyl]-1H-benzimidazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD13741190
• PubChem SID: 162102485
• PubChem CID: 38996178

CALCULATED PROPERTIES

• Acid pKa: 2.308668
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.17031156
• LogD (pH = 7.4): -0.56163645
• Log P: 0.19741812
• Molar Refractivity: 91.6469 cm^3
• Polarizability: 32.07583 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.961

Product Information

• Purity: 95+%