3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]propanoic acid

• ChemBase ID: 14004
• Molecular Formular: C11H12N2O3
• Molecular Mass: 220.22458
• Monoisotopic Mass: 220.08479225
• SMILES: n1(c2c(nc1CO)cccc2)CCC(=O)O
• Canonical SMILES: OCc1nc2c(n1CCC(=O)O)cccc2
• InChI: InChI=1S/C11H12N2O3/c14-7-10-12-8-3-1-2-4-9(8)13(10)6-5-11(15)16/h1-4,14H,5-7H2,(H,15,16)
• InChIKey: PFJKYWHOQRJTOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]propanoic acid
• IUPAC Traditional name: 3-[2-(hydroxymethyl)-1,3-benzodiazol-1-yl]propanoic acid
• Synonyms: 3-(2-Hydroxymethyl-benzoimidazol-1-yl)-propionic acid; 3-[2-(hydroxymethyl)-1H-benzimidazol-1-yl]propanoic acid

Database IDs

• CAS Number: 797806-58-7
• MDL Number: MFCD05237251
• PubChem SID: 160977311
• PubChem CID: 1107149

CALCULATED PROPERTIES

• Acid pKa: 4.1135387
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7619711
• LogD (pH = 7.4): -2.4532914
• Log P: -0.3013199
• Molar Refractivity: 56.7921 cm^3
• Polarizability: 23.14011 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false