4-(dimethylamino)cyclohexan-1-one hydrochloride

• ChemBase ID: 292358
• Molecular Formular: C8H16ClNO
• Molecular Mass: 177.67174
• Monoisotopic Mass: 177.09204182
• SMILES: Cl.CN(C)C1CCC(=O)CC1
• Canonical SMILES: CN(C1CCC(=O)CC1)C.Cl
• InChI: InChI=1S/C8H15NO.ClH/c1-9(2)7-3-5-8(10)6-4-7;/h7H,3-6H2,1-2H3;1H
• InChIKey: VLBFVLHJVBXWIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dimethylamino)cyclohexan-1-one hydrochloride
• IUPAC Traditional name: 4-(dimethylamino)cyclohexan-1-one hydrochloride
• Synonyms: 4-(Dimethylamino)cyclohexanone hydrochloride

Database IDs

• CAS Number: 40594-28-3
• PubChem SID: 180677889
• PubChem CID: 12717448

CALCULATED PROPERTIES

• Acid pKa: 18.707481
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.5606253
• LogD (pH = 7.4): -1.2345868
• Log P: 0.81022227
• Molar Refractivity: 41.6437 cm^3
• Polarizability: 16.334124 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%