3-(2-amino-1,3-benzothiazol-6-yl)propanoic acid hydrobromide

• ChemBase ID: 16555
• Molecular Formular: C10H11BrN2O2S
• Molecular Mass: 303.17554
• Monoisotopic Mass: 301.9724606
• SMILES: c12c(ccc(c1)CCC(=O)O)nc(s2)N.Br
• Canonical SMILES: OC(=O)CCc1ccc2c(c1)sc(n2)N.Br
• InChI: InChI=1S/C10H10N2O2S.BrH/c11-10-12-7-3-1-6(2-4-9(13)14)5-8(7)15-10;/h1,3,5H,2,4H2,(H2,11,12)(H,13,14);1H
• InChIKey: ZKODSKZSSNNJAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1,3-benzothiazol-6-yl)propanoic acid hydrobromide
• IUPAC Traditional name: 3-(2-amino-1,3-benzothiazol-6-yl)propanoic acid hydrobromide
• Synonyms: 3-(2-Amino-benzothiazol-6-yl)-propionic acid hydrobromide; 3-(2-aminobenzo[d]thiazol-6-yl)propanoic acid hydrobromide

Database IDs

• MDL Number: MFCD09793769
• PubChem SID: 160979862
• PubChem CID: 16420653

CALCULATED PROPERTIES

• Acid pKa: 3.9287477
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0979365
• LogD (pH = 7.4): -0.5528656
• Log P: 1.3300654
• Molar Refractivity: 57.211 cm^3
• Polarizability: 22.791965 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Salt Data: HBr