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

• ChemBase ID: 115875
• Molecular Formular: C11H11ClN2OS
• Molecular Mass: 254.73584
• Monoisotopic Mass: 254.02806166
• SMILES: c1(nc(cs1)CCl)Nc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)Nc1scc(n1)CCl
• InChI: InChI=1S/C11H11ClN2OS/c1-15-10-4-2-3-8(5-10)13-11-14-9(6-12)7-16-11/h2-5,7H,6H2,1H3,(H,13,14)
• InChIKey: IYURBYPDBADHBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107004
• PubChem CID: 49657882

CALCULATED PROPERTIES

• Acid pKa: 12.873852
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2665029
• LogD (pH = 7.4): 3.2672462
• Log P: 3.267257
• Molar Refractivity: 65.0338 cm^3
• Polarizability: 25.046026 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.901

Product Information

• Purity: 95+%
• Salt Data: HCl