2-[2-(pyridin-3-yl)-1H-1,3-benzodiazol-1-yl]acetic acid

• ChemBase ID: 115421
• Molecular Formular: C14H11N3O2
• Molecular Mass: 253.25604
• Monoisotopic Mass: 253.08512661
• SMILES: n1(c(nc2c1cccc2)c1cnccc1)CC(=O)O
• Canonical SMILES: OC(=O)Cn1c(nc2c1cccc2)c1cccnc1
• InChI: InChI=1S/C14H11N3O2/c18-13(19)9-17-12-6-2-1-5-11(12)16-14(17)10-4-3-7-15-8-10/h1-8H,9H2,(H,18,19)
• InChIKey: XTUVSFMJGJWORJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(pyridin-3-yl)-1H-1,3-benzodiazol-1-yl]acetic acid
• IUPAC Traditional name: [2-(pyridin-3-yl)-1,3-benzodiazol-1-yl]acetic acid
• Synonyms: (2-pyridin-3-yl-1H-benzimidazol-1-yl)acetic acid

Database IDs

• MDL Number: MFCD11986520
• PubChem SID: 162100100
• PubChem CID: 33677227

CALCULATED PROPERTIES

• Acid pKa: 4.064316
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.24696837
• LogD (pH = 7.4): -1.3467519
• Log P: 0.5717971
• Molar Refractivity: 78.8945 cm^3
• Polarizability: 28.212008 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.944

Product Information

• Purity: 95+%