[1-(thiophen-2-ylmethyl)piperidin-3-yl]methanol hydrochloride

• ChemBase ID: 55316
• Molecular Formular: C11H18ClNOS
• Molecular Mass: 247.78472
• Monoisotopic Mass: 247.07976288
• SMILES: N1(Cc2sccc2)CC(CO)CCC1.Cl
• Canonical SMILES: OCC1CCCN(C1)Cc1cccs1.Cl
• InChI: InChI=1S/C11H17NOS.ClH/c13-9-10-3-1-5-12(7-10)8-11-4-2-6-14-11;/h2,4,6,10,13H,1,3,5,7-9H2;1H
• InChIKey: VVMJRHOLCHTKFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(thiophen-2-ylmethyl)piperidin-3-yl]methanol hydrochloride
• IUPAC Traditional name: [1-(thiophen-2-ylmethyl)piperidin-3-yl]methanol hydrochloride
• Synonyms: [1-(2-Thienylmethyl)piperidin-3-yl]methanol hydrochloride

Database IDs

• MDL Number: MFCD13857463
• PubChem SID: 162060079
• PubChem CID: 56773549

CALCULATED PROPERTIES

• Acid pKa: 15.431446
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5915405
• LogD (pH = 7.4): -0.03744971
• Log P: 1.6477411
• Molar Refractivity: 59.9341 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