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

• ChemBase ID: 17706
• Molecular Formular: C14H11N3O2
• Molecular Mass: 253.25604
• Monoisotopic Mass: 253.08512661
• SMILES: n1(c(nc2c1cccc2)c1ncccc1)CC(=O)O
• Canonical SMILES: OC(=O)Cn1c(nc2c1cccc2)c1ccccn1
• InChI: InChI=1S/C14H11N3O2/c18-13(19)9-17-12-7-2-1-5-10(12)16-14(17)11-6-3-4-8-15-11/h1-8H,9H2,(H,18,19)
• InChIKey: BQOOVBGIRDZHNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07186529
• PubChem SID: 160981013
• PubChem CID: 3164138

CALCULATED PROPERTIES

• Acid pKa: 4.068997
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.70526636
• LogD (pH = 7.4): -0.9674329
• Log P: 2.1541116
• Molar Refractivity: 78.5225 cm^3
• Polarizability: 28.21891 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.29706

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%