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

• ChemBase ID: 117513
• Molecular Formular: C14H11N3O2
• Molecular Mass: 253.25604
• Monoisotopic Mass: 253.08512661
• SMILES: n1(cnc2c1ccc(C(=O)O)c2)Cc1cnccc1
• Canonical SMILES: OC(=O)c1ccc2c(c1)ncn2Cc1cccnc1
• InChI: InChI=1S/C14H11N3O2/c18-14(19)11-3-4-13-12(6-11)16-9-17(13)8-10-2-1-5-15-7-10/h1-7,9H,8H2,(H,18,19)
• InChIKey: NCRJSXYOJDBICO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12735998
• PubChem SID: 162089484
• PubChem CID: 28550069

CALCULATED PROPERTIES

• Acid pKa: 2.324122
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.27620995
• LogD (pH = 7.4): -0.9087029
• Log P: 0.16214064
• Molar Refractivity: 69.5771 cm^3
• Polarizability: 27.425964 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.947

Product Information

• Purity: 95+%