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

• ChemBase ID: 13898
• Molecular Formular: C9H10ClN3O2S
• Molecular Mass: 259.7126
• Monoisotopic Mass: 259.01822526
• SMILES: c12c(cc(cc1)CC(C(=O)O)N)nsn2.Cl
• Canonical SMILES: OC(=O)C(Cc1ccc2c(c1)nsn2)N.Cl
• InChI: InChI=1S/C9H9N3O2S.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: JTKSUEWIBXVAAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(2,1,3-benzothiadiazol-5-yl)propanoic acid hydrochloride
• IUPAC Traditional name: 2-amino-3-(2,1,3-benzothiadiazol-5-yl)propanoic acid hydrochloride
• Synonyms: 3-(2,1,3-Benzothiadiazol-5-yl)alanine hydrochloride

Database IDs

• MDL Number: MFCD00785123
• PubChem SID: 160977205
• PubChem CID: 9549436

CALCULATED PROPERTIES

• Acid pKa: 1.7548136
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0412921
• LogD (pH = 7.4): -1.0452445
• Log P: -1.041359
• Molar Refractivity: 55.5987 cm^3
• Polarizability: 22.375824 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