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

• ChemBase ID: 11480
• Molecular Formular: C10H10N2O4
• Molecular Mass: 222.1974
• Monoisotopic Mass: 222.06405681
• SMILES: c1(nc2c([nH]1)cccc2)C(C(C(=O)O)O)O
• Canonical SMILES: OC(=O)C(C(c1nc2c([nH]1)cccc2)O)O
• InChI: InChI=1S/C10H10N2O4/c13-7(8(14)10(15)16)9-11-5-3-1-2-4-6(5)12-9/h1-4,7-8,13-14H,(H,11,12)(H,15,16)
• InChIKey: FUOWVFMEVIDAKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 49671-84-3
• MDL Number: MFCD00458799
• PubChem SID: 160974787
• PubChem CID: 2828965

CALCULATED PROPERTIES

• Acid pKa: 3.5351558
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.086391
• LogD (pH = 7.4): -3.5333152
• Log P: -1.3602288
• Molar Refractivity: 52.9789 cm^3
• Polarizability: 21.955523 Å^3
• Polar Surface Area: 106.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.147

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%
• Classification: Rare Derivatives of Natural Compounds