N-(2-methylphenyl)-1,3-thiazolidine-4-carboxamide hydrochloride

• ChemBase ID: 267228
• Molecular Formular: C11H15ClN2OS
• Molecular Mass: 258.7676
• Monoisotopic Mass: 258.05936179
• SMILES: C(=O)(Nc1c(C)cccc1)C1NCSC1.Cl
• Canonical SMILES: O=C(C1CSCN1)Nc1ccccc1C.Cl
• InChI: InChI=1S/C11H14N2OS.ClH/c1-8-4-2-3-5-9(8)13-11(14)10-6-15-7-12-10;/h2-5,10,12H,6-7H2,1H3,(H,13,14);1H
• InChIKey: IDNYEZURHVEVEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methylphenyl)-1,3-thiazolidine-4-carboxamide hydrochloride
• IUPAC Traditional name: N-(2-methylphenyl)-1,3-thiazolidine-4-carboxamide hydrochloride
• Synonyms: N-(2-methylphenyl)-1,3-thiazolidine-4-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD16040156
• PubChem SID: 164323138
• PubChem CID: 47002966

CALCULATED PROPERTIES

• Acid pKa: 13.461666
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.36447397
• LogD (pH = 7.4): 1.6070977
• Log P: 1.7109858
• Molar Refractivity: 64.1426 cm^3
• Polarizability: 24.518858 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 - 217°C
• Hydrophobicity(logP): 0.993

Product Information

• Purity: 95%