{2-[(2-methylphenyl)amino]-1,3-thiazol-4-yl}methanol hydrochloride

• ChemBase ID: 259246
• Molecular Formular: C11H13ClN2OS
• Molecular Mass: 256.75172
• Monoisotopic Mass: 256.04371173
• SMILES: c1(nc(cs1)CO)Nc1c(C)cccc1.Cl
• Canonical SMILES: OCc1csc(n1)Nc1ccccc1C.Cl
• InChI: InChI=1S/C11H12N2OS.ClH/c1-8-4-2-3-5-10(8)13-11-12-9(6-14)7-15-11;/h2-5,7,14H,6H2,1H3,(H,12,13);1H
• InChIKey: VEMYWQDPKWKWLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(2-methylphenyl)amino]-1,3-thiazol-4-yl}methanol hydrochloride
• IUPAC Traditional name: {2-[(2-methylphenyl)amino]-1,3-thiazol-4-yl}methanol hydrochloride
• Synonyms: {2-[(2-methylphenyl)amino]-1,3-thiazol-4-yl}methanol hydrochloride

Database IDs

• MDL Number: MFCD11858000
• PubChem SID: 164315156
• PubChem CID: 42933692

CALCULATED PROPERTIES

• Acid pKa: 13.398284
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5833268
• LogD (pH = 7.4): 2.583752
• Log P: 2.5837579
• Molar Refractivity: 60.5608 cm^3
• Polarizability: 23.056198 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C
• Hydrophobicity(logP): 2.473

Product Information

• Purity: 95%