3-(1H-1,3-benzodiazol-2-yl)-3-hydroxypropanoic acid

• ChemBase ID: 12619
• Molecular Formular: C10H10N2O3
• Molecular Mass: 206.198
• Monoisotopic Mass: 206.06914219
• SMILES: c1ccc2c(c1)nc([nH]2)C(CC(=O)O)O
• Canonical SMILES: OC(=O)CC(c1nc2c([nH]1)cccc2)O
• InChI: InChI=1S/C10H10N2O3/c13-8(5-9(14)15)10-11-6-3-1-2-4-7(6)12-10/h1-4,8,13H,5H2,(H,11,12)(H,14,15)
• InChIKey: JXNVLFRNSKOUIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,3-benzodiazol-2-yl)-3-hydroxypropanoic acid
• IUPAC Traditional name: 3-(1H-1,3-benzodiazol-2-yl)-3-hydroxypropanoic acid
• Synonyms: 3-(1H-benzimidazol-2-yl)-3-hydroxypropanoic acid; 3-(1H-benzo[d]imidazol-2-yl)-3-hydroxypropanoic acid; 3-(1H-Benzoimidazol-2-yl)-3-hydroxy-propionic acid

Database IDs

• MDL Number: MFCD00458808
• PubChem SID: 160975926
• PubChem CID: 3123350

CALCULATED PROPERTIES

• Acid pKa: 4.055789
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.86919075
• LogD (pH = 7.4): -2.5284705
• Log P: -0.40438065
• Molar Refractivity: 51.6407 cm^3
• Polarizability: 21.30349 Å^3
• Polar Surface Area: 86.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.514
• Hydrophobicity(logP): 0.046

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%