2-amino-3-(2,1,3-benzothiadiazol-4-yl)propanoic acid hydrochloride

• ChemBase ID: 10835
• Molecular Formular: C9H10ClN3O2S
• Molecular Mass: 259.7126
• Monoisotopic Mass: 259.01822526
• SMILES: c1cc(c2c(c1)nsn2)CC(N)C(=O)O.Cl
• Canonical SMILES: NC(C(=O)O)Cc1cccc2c1nsn2.Cl
• InChI: InChI=1S/C9H9N3O2S.ClH/c10-6(9(13)14)4-5-2-1-3-7-8(5)12-15-11-7;/h1-3,6H,4,10H2,(H,13,14);1H
• InChIKey: DFIODGCHCAEPDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(2,1,3-benzothiadiazol-4-yl)propanoic acid hydrochloride
• IUPAC Traditional name: 2-amino-3-(2,1,3-benzothiadiazol-4-yl)propanoic acid hydrochloride
• Synonyms: 4-(2-Amino-2-carboxyethyl)benzo[c]-2,1,3-thiadiazole hydrochloride

Database IDs

• CAS Number: 20032-79-5
• MDL Number: MFCD00785122
• PubChem SID: 160974142
• PubChem CID: 6603124

CALCULATED PROPERTIES

• Acid pKa: 1.7632989
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0412632
• LogD (pH = 7.4): -1.0461704
• Log P: -1.0413558
• Molar Refractivity: 55.5987 cm^3
• Polarizability: 22.376543 Å^3
• Polar Surface Area: 89.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false