1-(thiolan-3-yl)piperidine-4-carboxylic acid hydrochloride

• ChemBase ID: 15723
• Molecular Formular: C10H18ClNO2S
• Molecular Mass: 251.77342
• Monoisotopic Mass: 251.0746775
• SMILES: C1(N2CCC(CC2)C(=O)O)CSCC1.Cl
• Canonical SMILES: OC(=O)C1CCN(CC1)C1CSCC1.Cl
• InChI: InChI=1S/C10H17NO2S.ClH/c12-10(13)8-1-4-11(5-2-8)9-3-6-14-7-9;/h8-9H,1-7H2,(H,12,13);1H
• InChIKey: KARXMBKNLJDMFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(thiolan-3-yl)piperidine-4-carboxylic acid hydrochloride
• IUPAC Traditional name: 1-(thiolan-3-yl)piperidine-4-carboxylic acid hydrochloride
• Synonyms: 1-(Tetrahydro-3-thienyl)piperidine-4-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD06801312
• PubChem SID: 160979030
• PubChem CID: 45075037

CALCULATED PROPERTIES

• Acid pKa: 4.1237183
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8445171
• LogD (pH = 7.4): -1.831765
• Log P: -1.8309178
• Molar Refractivity: 58.1117 cm^3
• Polarizability: 22.802822 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false