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

• ChemBase ID: 236691
• Molecular Formular: C11H12Cl2N2OS
• Molecular Mass: 291.19678
• Monoisotopic Mass: 290.00473937
• SMILES: c1(nc(cs1)CCl)Nc1ccc(cc1)OC.Cl
• Canonical SMILES: COc1ccc(cc1)Nc1scc(n1)CCl.Cl
• InChI: InChI=1S/C11H11ClN2OS.ClH/c1-15-10-4-2-8(3-5-10)13-11-14-9(6-12)7-16-11;/h2-5,7H,6H2,1H3,(H,13,14);1H
• InChIKey: FGHKOSLPADBEAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-N-(4-methoxyphenyl)-1,3-thiazol-2-amine hydrochloride
• IUPAC Traditional name: 4-(chloromethyl)-N-(4-methoxyphenyl)-1,3-thiazol-2-amine hydrochloride
• Synonyms: 4-(chloromethyl)-N-(4-methoxyphenyl)-1,3-thiazol-2-amine hydrochloride

Database IDs

• MDL Number: MFCD07288528
• PubChem SID: 164292601
• PubChem CID: 16245637

CALCULATED PROPERTIES

• Acid pKa: 13.783346
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2664907
• LogD (pH = 7.4): 3.2672472
• Log P: 3.267257
• Molar Refractivity: 65.0338 cm^3
• Polarizability: 25.044968 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 - 189°C
• Hydrophobicity(logP): 3.515

Product Information

• Purity: 95%
• Salt Data: HCl