5-amino-1-methyl-6-(thiophen-2-yl)piperidin-2-one hydrochloride

• ChemBase ID: 246322
• Molecular Formular: C10H15ClN2OS
• Molecular Mass: 246.7569
• Monoisotopic Mass: 246.05936179
• SMILES: N1(C(c2sccc2)C(CCC1=O)N)C.Cl
• Canonical SMILES: NC1CCC(=O)N(C1c1cccs1)C.Cl
• InChI: InChI=1S/C10H14N2OS.ClH/c1-12-9(13)5-4-7(11)10(12)8-3-2-6-14-8;/h2-3,6-7,10H,4-5,11H2,1H3;1H
• InChIKey: WOTSZHCWNCZBSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-methyl-6-(thiophen-2-yl)piperidin-2-one hydrochloride
• IUPAC Traditional name: 5-amino-1-methyl-6-(thiophen-2-yl)piperidin-2-one hydrochloride
• Synonyms: 5-amino-1-methyl-6-(thiophen-2-yl)piperidin-2-one hydrochloride

Database IDs

• MDL Number: MFCD23144283
• PubChem SID: 164302232
• PubChem CID: 71757952

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.246806
• LogD (pH = 7.4): -0.8171277
• Log P: 0.6039716
• Molar Refractivity: 55.9473 cm^3
• Polarizability: 22.04323 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 0.391

Product Information

• Purity: 95%