2-amino-5-chloro-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 117497
• Molecular Formular: C4H3ClN2O2S
• Molecular Mass: 178.59682
• Monoisotopic Mass: 177.96037603
• SMILES: c1(c(sc(n1)N)Cl)C(=O)O
• Canonical SMILES: Nc1sc(c(n1)C(=O)O)Cl
• InChI: InChI=1S/C4H3ClN2O2S/c5-2-1(3(8)9)7-4(6)10-2/h(H2,6,7)(H,8,9)
• InChIKey: LFUVWRRBVRRNFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-chloro-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-amino-5-chloro-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-amino-5-chloro-1,3-thiazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD03011570
• PubChem SID: 162090810
• PubChem CID: 24049379

CALCULATED PROPERTIES

• Acid pKa: 3.8302653
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.39107445
• LogD (pH = 7.4): -1.9564387
• Log P: 1.3008366
• Molar Refractivity: 36.289 cm^3
• Polarizability: 13.8711195 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.095

Product Information

• Purity: 95+%