2,3-dihydroxy-3-(5-methyl-1H-1,3-benzodiazol-2-yl)propanoic acid

• ChemBase ID: 30476
• Molecular Formular: C11H12N2O4
• Molecular Mass: 236.22398
• Monoisotopic Mass: 236.07970687
• SMILES: c1(nc2c([nH]1)ccc(c2)C)C(C(C(=O)O)O)O
• Canonical SMILES: OC(=O)C(C(c1nc2c([nH]1)ccc(c2)C)O)O
• InChI: InChI=1S/C11H12N2O4/c1-5-2-3-6-7(4-5)13-10(12-6)8(14)9(15)11(16)17/h2-4,8-9,14-15H,1H3,(H,12,13)(H,16,17)
• InChIKey: PHKLCZMRZBUZCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydroxy-3-(5-methyl-1H-1,3-benzodiazol-2-yl)propanoic acid
• IUPAC Traditional name: 2,3-dihydroxy-3-(5-methyl-1H-1,3-benzodiazol-2-yl)propanoic acid
• Synonyms: 2,3-Dihydroxy-3-(5-methyl-1H-benzoimidazol-2-yl)-propionic acid

Database IDs

• MDL Number: MFCD05625070
• PubChem SID: 160993783
• PubChem CID: 4697746

CALCULATED PROPERTIES

• Acid pKa: 3.6504414
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.4710742
• LogD (pH = 7.4): -2.937094
• Log P: -1.0100249
• Molar Refractivity: 58.0201 cm^3
• Polarizability: 23.710705 Å^3
• Polar Surface Area: 106.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false