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

• ChemBase ID: 259913
• Molecular Formular: C11H12Cl2N2S
• Molecular Mass: 275.19738
• Monoisotopic Mass: 274.00982475
• SMILES: c1(ncc(s1)Cc1c(cc(cc1)Cl)C)N.Cl
• Canonical SMILES: Clc1ccc(c(c1)C)Cc1cnc(s1)N.Cl
• InChI: InChI=1S/C11H11ClN2S.ClH/c1-7-4-9(12)3-2-8(7)5-10-6-14-11(13)15-10;/h2-4,6H,5H2,1H3,(H2,13,14);1H
• InChIKey: JWTDYADHTICLEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12197069
• PubChem SID: 164315823
• PubChem CID: 42933695

CALCULATED PROPERTIES

• Acid pKa: 17.433392
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.63414
• LogD (pH = 7.4): 3.825809
• Log P: 3.8290622
• Molar Refractivity: 64.9614 cm^3
• Polarizability: 24.228462 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 231 - 233°C
• Hydrophobicity(logP): 3.458

Product Information

• Purity: 95%