4-chloro-3-methyl-1,2-thiazol-5-amine

• ChemBase ID: 53953
• Molecular Formular: C4H5ClN2S
• Molecular Mass: 148.6139
• Monoisotopic Mass: 147.98619685
• SMILES: c1(Cl)c(C)nsc1N
• Canonical SMILES: Cc1nsc(c1Cl)N
• InChI: InChI=1S/C4H5ClN2S/c1-2-3(5)4(6)8-7-2/h6H2,1H3
• InChIKey: XDMQUGBVBORFEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-methyl-1,2-thiazol-5-amine
• IUPAC Traditional name: 4-chloro-3-methyl-1,2-thiazol-5-amine
• Synonyms: 4-Chloro-3-methyl-isothiazol-5-ylamine

Database IDs

• MDL Number: MFCD09909657
• PubChem SID: 162058716
• PubChem CID: 11240571

CALCULATED PROPERTIES

• Acid pKa: 17.400232
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0043175
• LogD (pH = 7.4): 1.0152036
• Log P: 1.0153441
• Molar Refractivity: 35.2556 cm^3
• Polarizability: 13.021814 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%