4-(chloromethyl)-N-phenyl-1,3-thiazol-2-amine

• ChemBase ID: 115874
• Molecular Formular: C10H9ClN2S
• Molecular Mass: 224.70986
• Monoisotopic Mass: 224.01749698
• SMILES: c1(nc(cs1)CCl)Nc1ccccc1
• Canonical SMILES: ClCc1csc(n1)Nc1ccccc1
• InChI: InChI=1S/C10H9ClN2S/c11-6-9-7-14-10(13-9)12-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,12,13)
• InChIKey: MTTZCPPLWMZEJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-N-phenyl-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(chloromethyl)-N-phenyl-1,3-thiazol-2-amine
• Synonyms: 4-(chloromethyl)-N-phenyl-1,3-thiazol-2-amine hydrochloride; (4-Chloromethyl-thiazol-2-yl)-phenyl-amine

Database IDs

• CAS Number: 35199-21-4
• MDL Number: MFCD01961302
• PubChem SID: 162106982
• PubChem CID: 2362573

CALCULATED PROPERTIES

• Acid pKa: 13.311825
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4241672
• LogD (pH = 7.4): 3.4249182
• Log P: 3.4249284
• Molar Refractivity: 58.5706 cm^3
• Polarizability: 22.504135 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177°C
• Partition Coefficient: 2.908
• Hydrophobicity(logP): 3.574

Product Information

• Purity: 95%; 95+%
• Salt Data: HCl