4-amino-1,2-thiazole-3-carboxylic acid dihydrochloride

• ChemBase ID: 238029
• Molecular Formular: C4H6Cl2N2O2S
• Molecular Mass: 217.07364
• Monoisotopic Mass: 215.9527038
• SMILES: c1(c(csn1)N)C(=O)O.Cl.Cl
• Canonical SMILES: OC(=O)c1nscc1N.Cl.Cl
• InChI: InChI=1S/C4H4N2O2S.2ClH/c5-2-1-9-6-3(2)4(7)8;;/h1H,5H2,(H,7,8);2*1H
• InChIKey: SBDRXRJONAKJKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1,2-thiazole-3-carboxylic acid dihydrochloride
• IUPAC Traditional name: 4-amino-1,2-thiazole-3-carboxylic acid dihydrochloride
• Synonyms: 4-amino-1,2-thiazole-3-carboxylic acid dihydrochloride

Database IDs

• MDL Number: MFCD22375329
• PubChem SID: 164293939
• PubChem CID: 71756068

CALCULATED PROPERTIES

• Acid pKa: 3.775315
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.91868573
• LogD (pH = 7.4): -2.466184
• Log P: 0.80736655
• Molar Refractivity: 33.5836 cm^3
• Polarizability: 11.801354 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): 0.424

Product Information

• Purity: 95%