2-(diethylamino)ethyl 2-cyclohexyl-2-phenylacetate hydrochloride

• ChemBase ID: 104957
• Molecular Formular: C20H32ClNO2
• Molecular Mass: 353.92658
• Monoisotopic Mass: 353.21215695
• SMILES: Cl.CCN(CC)CCOC(=O)C(C1CCCCC1)c1ccccc1
• Canonical SMILES: CCN(CCOC(=O)C(c1ccccc1)C1CCCCC1)CC.Cl
• InChI: InChI=1S/C20H31NO2.ClH/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18;/h5,7-8,11-12,18-19H,3-4,6,9-10,13-16H2,1-2H3;1H
• InChIKey: WIELVDXKOYPANK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(diethylamino)ethyl 2-cyclohexyl-2-phenylacetate hydrochloride
• IUPAC Traditional name: drofenine hydrochloride hydrochloride
• Synonyms: Hexahydroadiphenine; DROFENINE HYDROCHLORIDE; Drofenine hydrochloride; 六氢解痉素; 六氢芬宁 盐酸盐

Database IDs

• CAS Number: 548-66-3
• EC Number: 208-954-1
• MDL Number: MFCD00034983
• PubChem SID: 24894131; 162092017
• PubChem CID: 92806

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4533058
• LogD (pH = 7.4): 3.064872
• Log P: 4.6337028
• Molar Refractivity: 95.3759 cm^3
• Polarizability: 37.689056 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 2-8°C
• RTECS: GU6825000
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Grade: analytical standard, for drug analysis

DETAILS

MP Biomedicals - 02157891

Hydrochloride