methyl 2-amino-5-chloro-1,3-thiazole-4-carboxylate

• ChemBase ID: 64757
• Molecular Formular: C5H5ClN2O2S
• Molecular Mass: 192.6234
• Monoisotopic Mass: 191.97602609
• SMILES: s1c(c(nc1N)C(=O)OC)Cl
• Canonical SMILES: COC(=O)c1nc(sc1Cl)N
• InChI: InChI=1S/C5H5ClN2O2S/c1-10-4(9)2-3(6)11-5(7)8-2/h1H3,(H2,7,8)
• InChIKey: DSKPRYNHCJJKAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-5-chloro-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: methyl 2-amino-5-chloro-1,3-thiazole-4-carboxylate
• Synonyms: Methyl 2-amino-5-chlorothiazole-4-carboxylate; 2-Amino-5-chlorothiazole-4-carboxylic acid methyl ester

Database IDs

• CAS Number: 914348-76-8
• MDL Number: MFCD05864655
• PubChem SID: 162030496
• PubChem CID: 40428513

CALCULATED PROPERTIES

• Acid pKa: 15.934794
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4467038
• LogD (pH = 7.4): 1.4467303
• Log P: 1.4467306
• Molar Refractivity: 41.0581 cm^3
• Polarizability: 15.886229 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%