5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-amine hydrochloride

• ChemBase ID: 260364
• Molecular Formular: C11H12Cl2N2S
• Molecular Mass: 275.19738
• Monoisotopic Mass: 274.00982475
• SMILES: n1c(sc(c1C)Cc1cc(Cl)ccc1)N.Cl
• Canonical SMILES: Clc1cccc(c1)Cc1sc(nc1C)N.Cl
• InChI: InChI=1S/C11H11ClN2S.ClH/c1-7-10(15-11(13)14-7)6-8-3-2-4-9(12)5-8;/h2-5H,6H2,1H3,(H2,13,14);1H
• InChIKey: CHGBZMWSUQESOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-amine hydrochloride
• IUPAC Traditional name: 5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-amine hydrochloride
• Synonyms: 5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-amine hydrochloride

Database IDs

• MDL Number: MFCD12197362
• PubChem SID: 164316274
• PubChem CID: 45791557

CALCULATED PROPERTIES

• Acid pKa: 17.539337
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2878847
• LogD (pH = 7.4): 3.4445665
• Log P: 3.447011
• Molar Refractivity: 64.5117 cm^3
• Polarizability: 24.223469 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 3.458

Product Information

• Purity: 95%