1-(pyridin-2-ylmethyl)-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase ID: 117512
• Molecular Formular: C14H11N3O2
• Molecular Mass: 253.25604
• Monoisotopic Mass: 253.08512661
• SMILES: n1(cnc2c1ccc(C(=O)O)c2)Cc1ncccc1
• Canonical SMILES: OC(=O)c1ccc2c(c1)ncn2Cc1ccccn1
• InChI: InChI=1S/C14H11N3O2/c18-14(19)10-4-5-13-12(7-10)16-9-17(13)8-11-3-1-2-6-15-11/h1-7,9H,8H2,(H,18,19)
• InChIKey: ULAAGZDFXLAGFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-2-ylmethyl)-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC Traditional name: 1-(pyridin-2-ylmethyl)-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 1-(pyridin-2-ylmethyl)-1H-benzimidazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD12737866
• PubChem SID: 162102648
• PubChem CID: 29777658

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.36871067
• LogD (pH = 7.4): -0.890869
• Log P: 0.33529344
• Molar Refractivity: 69.0549 cm^3
• Polarizability: 27.426907 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 2.3220496

PROPERTIES

Physical Property

• Partition Coefficient: 2.10453

Product Information

• Purity: 95+%