4-(pyrrolidine-1-carbonyl)-1,3-thiazolidine hydrochloride

• ChemBase ID: 266727
• Molecular Formular: C8H15ClN2OS
• Molecular Mass: 222.7355
• Monoisotopic Mass: 222.05936179
• SMILES: C(=O)(N1CCCC1)C1NCSC1.Cl
• Canonical SMILES: O=C(N1CCCC1)C1CSCN1.Cl
• InChI: InChI=1S/C8H14N2OS.ClH/c11-8(7-5-12-6-9-7)10-3-1-2-4-10;/h7,9H,1-6H2;1H
• InChIKey: BMUOTNCFONCBNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyrrolidine-1-carbonyl)-1,3-thiazolidine hydrochloride
• IUPAC Traditional name: 4-(pyrrolidine-1-carbonyl)-1,3-thiazolidine hydrochloride
• Synonyms: 4-[(pyrrolidin-1-yl)carbonyl]-1,3-thiazolidine hydrochloride

Database IDs

• MDL Number: MFCD16040042
• PubChem SID: 164322637
• PubChem CID: 47002809

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8661728
• LogD (pH = 7.4): -0.39456788
• Log P: -0.19053058
• Molar Refractivity: 49.9807 cm^3
• Polarizability: 19.817078 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.315

Product Information

• Purity: 95%