1-amino-N-(thiophen-2-ylmethyl)cyclohexane-1-carboxamide hydrochloride

• ChemBase ID: 242377
• Molecular Formular: C12H19ClN2OS
• Molecular Mass: 274.81006
• Monoisotopic Mass: 274.09066192
• SMILES: C(=O)(C1(N)CCCCC1)NCc1sccc1.Cl
• Canonical SMILES: O=C(C1(N)CCCCC1)NCc1cccs1.Cl
• InChI: InChI=1S/C12H18N2OS.ClH/c13-12(6-2-1-3-7-12)11(15)14-9-10-5-4-8-16-10;/h4-5,8H,1-3,6-7,9,13H2,(H,14,15);1H
• InChIKey: FDRJVGIJOMQLAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-N-(thiophen-2-ylmethyl)cyclohexane-1-carboxamide hydrochloride
• IUPAC Traditional name: 1-amino-N-(thiophen-2-ylmethyl)cyclohexane-1-carboxamide hydrochloride
• Synonyms: 1-amino-N-(thiophen-2-ylmethyl)cyclohexane-1-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD22566041
• PubChem SID: 164298287
• PubChem CID: 71757004

CALCULATED PROPERTIES

• Acid pKa: 14.199978
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.8936763
• LogD (pH = 7.4): 0.5731361
• Log P: 1.93403
• Molar Refractivity: 65.2788 cm^3
• Polarizability: 25.718422 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211 - 213°C
• Hydrophobicity(logP): 1.853

Product Information

• Purity: 95%