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

• ChemBase ID: 266686
• Molecular Formular: C8H17ClN2OS
• Molecular Mass: 224.75138
• Monoisotopic Mass: 224.07501185
• SMILES: C(=O)(C1NCSC1)NCC(C)C.Cl
• Canonical SMILES: CC(CNC(=O)C1NCSC1)C.Cl
• InChI: InChI=1S/C8H16N2OS.ClH/c1-6(2)3-9-8(11)7-4-12-5-10-7;/h6-7,10H,3-5H2,1-2H3,(H,9,11);1H
• InChIKey: QQJWXWVTAZVGNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16040030
• PubChem SID: 164322596
• PubChem CID: 47002791

CALCULATED PROPERTIES

• Acid pKa: 15.774441
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.223199
• LogD (pH = 7.4): 0.23109493
• Log P: 0.42429906
• Molar Refractivity: 51.2872 cm^3
• Polarizability: 20.540298 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.884

Product Information

• Purity: 95%