4-(thiophene-2-carbonyl)piperidine hydrochloride

• ChemBase ID: 78605
• Molecular Formular: C10H14ClNOS
• Molecular Mass: 231.74226
• Monoisotopic Mass: 231.04846275
• SMILES: s1cccc1C(=O)C1CCNCC1.Cl
• Canonical SMILES: O=C(c1cccs1)C1CCNCC1.Cl
• InChI: InChI=1S/C10H13NOS.ClH/c12-10(9-2-1-7-13-9)8-3-5-11-6-4-8;/h1-2,7-8,11H,3-6H2;1H
• InChIKey: SEVCWVIIKWIMCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(thiophene-2-carbonyl)piperidine hydrochloride
• IUPAC Traditional name: 4-(thiophene-2-carbonyl)piperidine hydrochloride
• Synonyms: 4-[(thiophen-2-yl)carbonyl]piperidine hydrochloride; 2-[(Piperidin-4-yl)carbonyl]thiophene hydrochloride; 4-[(Thien-2-yl)carbonyl]piperidine hydrochloride; (Piperidin-4-yl)(thien-2-yl)methanone hydrochloride 95+%; piperid-4-yl(thien-2-yl)methanone hydrochloride; Piperidin-4-yl(thiophen-2-yl)methanone hydrochloride

Database IDs

• CAS Number: 219540-76-8
• MDL Number: MFCD00099896
• PubChem SID: 162043368
• PubChem CID: 18525948

CALCULATED PROPERTIES

• Acid pKa: 15.45539
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6747032
• LogD (pH = 7.4): -1.0198913
• Log P: 1.5473526
• Molar Refractivity: 53.7823 cm^3
• Polarizability: 20.89551 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 251-254°C
• Hydrophobicity(logP): 0.969

Safety Information

• Storage Warning: Toxic/Harmful/Irritant

Product Information

• Purity: 95%; 95+%