2-(1-aminocyclohexyl)cyclohexan-1-one hydrochloride

• ChemBase ID: 14238
• Molecular Formular: C12H22ClNO
• Molecular Mass: 231.76218
• Monoisotopic Mass: 231.13899201
• SMILES: C1(C2C(=O)CCCC2)(CCCCC1)N.Cl
• Canonical SMILES: O=C1CCCCC1C1(N)CCCCC1.Cl
• InChI: InChI=1S/C12H21NO.ClH/c13-12(8-4-1-5-9-12)10-6-2-3-7-11(10)14;/h10H,1-9,13H2;1H
• InChIKey: YIMXPZOJFDQPRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-aminocyclohexyl)cyclohexan-1-one hydrochloride
• IUPAC Traditional name: 2-(1-aminocyclohexyl)cyclohexan-1-one hydrochloride
• Synonyms: 1'-amino-[1,1'-bi(cyclohexan)]-2-one hydrochloride; 1'-Amino-1,1'-bi(cyclohexyl)-2-one hydrochloride

Database IDs

• MDL Number: MFCD00453000
• PubChem SID: 160977545
• PubChem CID: 13643515

CALCULATED PROPERTIES

• Acid pKa: 19.744465
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.657993
• LogD (pH = 7.4): -0.25520417
• Log P: 2.366567
• Molar Refractivity: 57.1579 cm^3
• Polarizability: 22.976246 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Salt Data: HCl