N-(3-methylbutan-2-yl)-1,3-thiazolidine-4-carboxamide hydrate hydrochloride

• ChemBase ID: 266584
• Molecular Formular: C9H21ClN2O2S
• Molecular Mass: 256.79324
• Monoisotopic Mass: 256.1012266
• SMILES: C(=O)(NC(C(C)C)C)C1NCSC1.Cl.O
• Canonical SMILES: CC(C(C)C)NC(=O)C1NCSC1.O.Cl
• InChI: InChI=1S/C9H18N2OS.ClH.H2O/c1-6(2)7(3)11-9(12)8-4-13-5-10-8;;/h6-8,10H,4-5H2,1-3H3,(H,11,12);1H;1H2
• InChIKey: OPCQZSKJMNDIMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD15209701
• PubChem SID: 164322494
• PubChem CID: 47002745

CALCULATED PROPERTIES

• Acid pKa: 15.719373
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.80621016
• LogD (pH = 7.4): 0.64782566
• Log P: 0.8408741
• Molar Refractivity: 55.706 cm^3
• Polarizability: 22.379862 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.193

Product Information

• Purity: 95%