1-(1,1-dioxo-1λ6-thiolan-3-yl)pyrrolidine-2-carboxylic acid hydrochloride

• ChemBase ID: 251349
• Molecular Formular: C9H16ClNO4S
• Molecular Mass: 269.74564
• Monoisotopic Mass: 269.04885668
• SMILES: S1(=O)(=O)CC(N2C(C(=O)O)CCC2)CC1.Cl
• Canonical SMILES: OC(=O)C1CCCN1C1CCS(=O)(=O)C1.Cl
• InChI: InChI=1S/C9H15NO4S.ClH/c11-9(12)8-2-1-4-10(8)7-3-5-15(13,14)6-7;/h7-8H,1-6H2,(H,11,12);1H
• InChIKey: USNGHAFAJFZRNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,1-dioxo-1λ^6-thiolan-3-yl)pyrrolidine-2-carboxylic acid hydrochloride
• IUPAC Traditional name: 1-(1,1-dioxo-1λ^6-thiolan-3-yl)pyrrolidine-2-carboxylic acid hydrochloride
• Synonyms: 1-(1,1-dioxidotetrahydrothien-3-yl)pyrrolidine-2-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD07687253
• PubChem SID: 164307259
• PubChem CID: 16265345

CALCULATED PROPERTIES

• Acid pKa: 1.0310837
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.6570494
• LogD (pH = 7.4): -3.7237234
• Log P: -3.656427
• Molar Refractivity: 53.91 cm^3
• Polarizability: 22.18212 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 108°C
• Hydrophobicity(logP): -2.865

Product Information

• Purity: 95%
• Salt Data: HCl