2-amino-3-(2,1,3-benzoxadiazol-5-yl)propanoic acid hydrochloride

• ChemBase ID: 10836
• Molecular Formular: C9H10ClN3O3
• Molecular Mass: 243.647
• Monoisotopic Mass: 243.04106888
• SMILES: c12c(non1)ccc(c2)CC(N)C(=O)O.Cl
• Canonical SMILES: OC(=O)C(Cc1ccc2c(c1)non2)N.Cl
• InChI: InChI=1S/C9H9N3O3.ClH/c10-6(9(13)14)3-5-1-2-7-8(4-5)12-15-11-7;/h1-2,4,6H,3,10H2,(H,13,14);1H
• InChIKey: YXSUJUWHMLVYGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(2,1,3-benzoxadiazol-5-yl)propanoic acid hydrochloride
• IUPAC Traditional name: 2-amino-3-(2,1,3-benzoxadiazol-5-yl)propanoic acid hydrochloride
• Synonyms: 5-(2-Amino-2-carboxyethyl)benzo[c]furazane hydrochloride

Database IDs

• CAS Number: 82183-60-6
• MDL Number: MFCD00785124
• PubChem SID: 160974143
• PubChem CID: 6603156

CALCULATED PROPERTIES

• Acid pKa: 2.3645272
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8345761
• LogD (pH = 7.4): -1.8383698
• Log P: -1.8345081
• Molar Refractivity: 51.1931 cm^3
• Polarizability: 20.563324 Å^3
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false