2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methylacetamide hydrochloride

• ChemBase ID: 285164
• Molecular Formular: C7H10Cl2N2OS
• Molecular Mass: 241.1381
• Monoisotopic Mass: 239.98908931
• SMILES: n1c(scc1CCl)CC(=O)NC.Cl
• Canonical SMILES: CNC(=O)Cc1nc(cs1)CCl.Cl
• InChI: InChI=1S/C7H9ClN2OS.ClH/c1-9-6(11)2-7-10-5(3-8)4-12-7;/h4H,2-3H2,1H3,(H,9,11);1H
• InChIKey: RNDPDOPHPFSXOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methylacetamide hydrochloride
• IUPAC Traditional name: 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methylacetamide hydrochloride
• Synonyms: 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methylacetamide hydrochloride

Database IDs

• MDL Number: MFCD20731204
• PubChem SID: 180670695
• PubChem CID: 56828095

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 0.7327259
• LogD (pH = 7.4): 0.73277843
• Log P: 0.7327792
• Molar Refractivity: 48.1148 cm^3
• Polarizability: 18.62096 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.079829
• H Acceptors: 2

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Hydrophobicity(logP): -0.404

Product Information

• Purity: 95%