N-tert-butyl-1,3-thiazolidine-4-carboxamide hydrochloride

• ChemBase ID: 267675
• Molecular Formular: C8H17ClN2OS
• Molecular Mass: 224.75138
• Monoisotopic Mass: 224.07501185
• SMILES: C(=O)(C1NCSC1)NC(C)(C)C.Cl
• Canonical SMILES: O=C(C1NCSC1)NC(C)(C)C.Cl
• InChI: InChI=1S/C8H16N2OS.ClH/c1-8(2,3)10-7(11)6-4-12-5-9-6;/h6,9H,4-5H2,1-3H3,(H,10,11);1H
• InChIKey: LRNHQPAMENMVEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-1,3-thiazolidine-4-carboxamide hydrochloride
• IUPAC Traditional name: N-tert-butyl-1,3-thiazolidine-4-carboxamide hydrochloride
• Synonyms: N-tert-butyl-1,3-thiazolidine-4-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD16547614
• PubChem SID: 164323585
• PubChem CID: 47003078

CALCULATED PROPERTIES

• Acid pKa: 15.58472
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.41279
• LogD (pH = 7.4): 0.041034505
• Log P: 0.23395553
• Molar Refractivity: 51.3486 cm^3
• Polarizability: 20.540298 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C
• Hydrophobicity(logP): 0.664

Product Information

• Purity: 95%