1-(2-amino-4-methyl-1,3-thiazol-5-yl)ethan-1-one hydrochloride

• ChemBase ID: 120573
• Molecular Formular: C6H9ClN2OS
• Molecular Mass: 192.66646
• Monoisotopic Mass: 192.0124116
• SMILES: c1(c(nc(s1)N)C)C(=O)C.Cl
• Canonical SMILES: Nc1nc(c(s1)C(=O)C)C.Cl
• InChI: InChI=1S/C6H8N2OS.ClH/c1-3-5(4(2)9)10-6(7)8-3;/h1-2H3,(H2,7,8);1H
• InChIKey: UCVFFZTUHMGPJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-amino-4-methyl-1,3-thiazol-5-yl)ethan-1-one hydrochloride
• IUPAC Traditional name: 1-(2-amino-4-methyl-1,3-thiazol-5-yl)ethanone hydrochloride
• Synonyms: 1-(2-amino-4-methylthiazol-5-yl)ethanone hydrochloride; 1-(2-amino-4-methyl-1,3-thiazol-5-yl)ethan-1-one hydrochloride

Database IDs

• CAS Number: 30748-47-1
• PubChem SID: 162214926
• PubChem CID: 12236850

CALCULATED PROPERTIES

• Acid pKa: 15.1125
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3056948
• LogD (pH = 7.4): 0.30878025
• Log P: 0.30881974
• Molar Refractivity: 40.2185 cm^3
• Polarizability: 14.812684 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 264 - 266°C
• Hydrophobicity(logP): 0.571

Product Information

• Purity: 95%
• Salt Data: HCl