2-(diethylamino)ethyl 1-cyclohexylcyclohexane-1-carboxylate hydrochloride

• ChemBase ID: 104905
• Molecular Formular: C19H36ClNO2
• Molecular Mass: 345.94764
• Monoisotopic Mass: 345.24345708
• SMILES: Cl.CCN(CC)CCOC(=O)C1(CCCCC1)C1CCCCC1
• Canonical SMILES: CCN(CCOC(=O)C1(CCCCC1)C1CCCCC1)CC.Cl
• InChI: InChI=1S/C19H35NO2.ClH/c1-3-20(4-2)15-16-22-18(21)19(13-9-6-10-14-19)17-11-7-5-8-12-17;/h17H,3-16H2,1-2H3;1H
• InChIKey: GUBNMFJOJGDCEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(diethylamino)ethyl 1-cyclohexylcyclohexane-1-carboxylate hydrochloride
• IUPAC Traditional name: bentyl hydrochloride; dicyclomine hydrochloride
• Synonyms: [1,1'-Bicyclohexyl]-1-carboxylic Acid 2-(Diethylamino) Ethyl Ester, Hydrochloride; Dicyclomine, Hydrochloride; Dicycloverine HCl; DicycloMine Hydrochloride; 2-(Diethylamino)ethyl 1-cyclohexylcyclohexane-1-carboxylate hydrochloride; [1,1-Bicyclohexyl]-1-carboxylic acid 2-(diethylamino)ethyl ester hydrochloride; Dicyclomine hydrochloride; [Bicyclohexyl]-1-carboxylic acid diethylaminoethyl ester; DICYCLOMINE HYDROCHLORIDE

Database IDs

• CAS Number: 67-92-5
• EC Number: 200-671-1
• MDL Number: MFCD00079158
• PubChem SID: 162091739; 24278385
• PubChem CID: 441344

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7454959
• LogD (pH = 7.4): 3.3570619
• Log P: 4.9258933
• Molar Refractivity: 91.7827 cm^3
• Polarizability: 36.56283 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethanol; Ether; H2O: soluble50 mg/mL; Water
• Apperance: off-white powder; White Solid
• Melting Point: 164-166°C; 164-166°C

Safety Information

• Storage Condition: -20°C Freezer; Room Temperature (15-30°C)
• RTECS: DT7350000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; R:22
• Safety Statements: 26-36; S:36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Target: Others
• Gene Information: human ... CHRM1(1128), CHRM2(1129), CHRM3(1131), CHRM4(1132), CHRM5(1133)

Product Information

• Purity: ≥99% (TLC)
• Salt Data: Hydrochloride
• Empirical Formula (Hill Notation): C19H35NO2 · HCl

DETAILS

MP Biomedicals - 02157665

Hydrochloride

Sigma Aldrich - D7909

Biochem/physiol Actions
Competitive muscarinic acetylcholine receptor antagonist.

Toronto Research Chemicals - D439300

Used as a gastrointestinal antispasmodic antacid.