3-(5-amino-1H-1,3-benzodiazol-2-yl)-2,3-dihydroxypropanoic acid dihydrochloride

• ChemBase ID: 16079
• Molecular Formular: C10H13Cl2N3O4
• Molecular Mass: 310.13392
• Monoisotopic Mass: 309.02831127
• SMILES: c1(nc2c([nH]1)ccc(c2)N)C(C(C(=O)O)O)O.Cl.Cl
• Canonical SMILES: OC(=O)C(C(c1nc2c([nH]1)ccc(c2)N)O)O.Cl.Cl
• InChI: InChI=1S/C10H11N3O4.2ClH/c11-4-1-2-5-6(3-4)13-9(12-5)7(14)8(15)10(16)17;;/h1-3,7-8,14-15H,11H2,(H,12,13)(H,16,17);2*1H
• InChIKey: ATZKJIANXSPWGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-amino-1H-1,3-benzodiazol-2-yl)-2,3-dihydroxypropanoic acid dihydrochloride
• IUPAC Traditional name: 3-(5-amino-1H-1,3-benzodiazol-2-yl)-2,3-dihydroxypropanoic acid dihydrochloride
• Synonyms: 3-(5-Amino-1H-benzoimidazol-2-yl)-2,3-dihydroxy-propionic acid dihydrochloride

Database IDs

• MDL Number: MFCD06067704
• PubChem SID: 160979386
• PubChem CID: 45075155

CALCULATED PROPERTIES

• Acid pKa: 3.5714312
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -2.7433016
• LogD (pH = 7.4): -3.8429897
• Log P: -2.6819735
• Molar Refractivity: 57.6793 cm^3
• Polarizability: 23.109457 Å^3
• Polar Surface Area: 132.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false