5-benzyl-4-methyl-1,3-thiazol-2-amine hydrochloride

• ChemBase ID: 259824
• Molecular Formular: C11H13ClN2S
• Molecular Mass: 240.75232
• Monoisotopic Mass: 240.04879711
• SMILES: n1c(sc(c1C)Cc1ccccc1)N.Cl
• Canonical SMILES: Nc1nc(c(s1)Cc1ccccc1)C.Cl
• InChI: InChI=1S/C11H12N2S.ClH/c1-8-10(14-11(12)13-8)7-9-5-3-2-4-6-9;/h2-6H,7H2,1H3,(H2,12,13);1H
• InChIKey: UNIGKAONEMIXDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzyl-4-methyl-1,3-thiazol-2-amine hydrochloride
• IUPAC Traditional name: 5-benzyl-4-methyl-1,3-thiazol-2-amine hydrochloride
• Synonyms: 5-benzyl-4-methyl-1,3-thiazol-2-amine hydrochloride

Database IDs

• MDL Number: MFCD12197043
• PubChem SID: 164315734
• PubChem CID: 42956273

CALCULATED PROPERTIES

• Acid pKa: 17.54295
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6831827
• LogD (pH = 7.4): 2.8405097
• Log P: 2.8429663
• Molar Refractivity: 59.7069 cm^3
• Polarizability: 22.342829 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 226°C
• Hydrophobicity(logP): 2.745

Product Information

• Purity: 95%