2-amino-5-(carboxymethyl)-1,3-thiazole-4-carboxylic acid hydrobromide

• ChemBase ID: 55210
• Molecular Formular: C6H7BrN2O4S
• Molecular Mass: 283.09978
• Monoisotopic Mass: 281.93098971
• SMILES: n1c(c(sc1N)CC(=O)O)C(=O)O.Br
• Canonical SMILES: OC(=O)Cc1sc(nc1C(=O)O)N.Br
• InChI: InChI=1S/C6H6N2O4S.BrH/c7-6-8-4(5(11)12)2(13-6)1-3(9)10;/h1H2,(H2,7,8)(H,9,10)(H,11,12);1H
• InChIKey: KULOEVKOAVNFQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-(carboxymethyl)-1,3-thiazole-4-carboxylic acid hydrobromide
• IUPAC Traditional name: 2-amino-5-(carboxymethyl)-1,3-thiazole-4-carboxylic acid hydrobromide
• Synonyms: 2-Amino-5-(carboxymethyl)-1,3-thiazole-4-carboxylic acid hydrobromide

Database IDs

• CAS Number: 89640-87-9
• MDL Number: MFCD13857406
• PubChem SID: 162059973
• PubChem CID: 54758897

CALCULATED PROPERTIES

• Acid pKa: 3.3204062
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.827187
• LogD (pH = 7.4): -5.8156905
• Log P: -0.027700186
• Molar Refractivity: 43.416 cm^3
• Polarizability: 16.149979 Å^3
• Polar Surface Area: 113.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false