[1-(thiophen-2-ylmethyl)piperidin-4-yl]methanol hydrochloride

• ChemBase ID: 55309
• Molecular Formular: C11H18ClNOS
• Molecular Mass: 247.78472
• Monoisotopic Mass: 247.07976288
• SMILES: N1(Cc2sccc2)CCC(CC1)CO.Cl
• Canonical SMILES: OCC1CCN(CC1)Cc1cccs1.Cl
• InChI: InChI=1S/C11H17NOS.ClH/c13-9-10-3-5-12(6-4-10)8-11-2-1-7-14-11;/h1-2,7,10,13H,3-6,8-9H2;1H
• InChIKey: PRRHIUIIYZKAKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(thiophen-2-ylmethyl)piperidin-4-yl]methanol hydrochloride
• IUPAC Traditional name: [1-(thiophen-2-ylmethyl)piperidin-4-yl]methanol hydrochloride
• Synonyms: [1-(2-Thienylmethyl)piperidin-4-yl]methanol hydrochloride

Database IDs

• CAS Number: 926921-81-5
• MDL Number: MFCD13857464
• PubChem SID: 162060072
• PubChem CID: 54759138

CALCULATED PROPERTIES

• Acid pKa: 15.467189
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5351571
• LogD (pH = 7.4): 0.106462196
• Log P: 1.6061842
• Molar Refractivity: 60.0329 cm^3
• Polarizability: 23.283056 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false