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

• ChemBase ID: 64290
• Molecular Formular: C4H5ClN2S
• Molecular Mass: 148.6139
• Monoisotopic Mass: 147.98619685
• SMILES: s1c(nc(c1Cl)C)N
• Canonical SMILES: Nc1nc(c(s1)Cl)C
• InChI: InChI=1S/C4H5ClN2S/c1-2-3(5)8-4(6)7-2/h1H3,(H2,6,7)
• InChIKey: WUTUCTHNAXSTGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-4-methyl-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-chloro-4-methyl-1,3-thiazol-2-amine
• Synonyms: 5-Chloro-4-methyl-1,3-thiazol-2-amine; 2-Amino-5-chloro-4-methyl-1,3-thiazole; 2-Amino-5-chloro-4-methylthiazole; 5-chloro-4-methyl-1,3-thiazol-2-amine

Database IDs

• CAS Number: 5316-76-7
• MDL Number: MFCD10699130
• PubChem SID: 162030029
• PubChem CID: 26370147

CALCULATED PROPERTIES

• Acid pKa: 16.594677
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.380944
• LogD (pH = 7.4): 1.3886739
• Log P: 1.3887734
• Molar Refractivity: 33.9963 cm^3
• Polarizability: 13.035328 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 102°C
• Hydrophobicity(logP): 1.481

Safety Information

• Storage Warning: IRRITANT; Irritant/Moisture Sensitive/Store under Argon/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 95%; 97%