(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 2,4-dichlorobenzoate hydrochloride

• ChemBase ID: 182588
• Molecular Formular: C17H22Cl3NO2
• Molecular Mass: 378.72108
• Monoisotopic Mass: 377.07161199
• SMILES: c1(C(=O)OC[C@H]2[C@@H]3N(CCC2)CCCC3)c(cc(cc1)Cl)Cl.Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)C(=O)OC[C@@H]1CCCN2[C@@H]1CCCC2.Cl
• InChI: InChI=1S/C17H21Cl2NO2.ClH/c18-13-6-7-14(15(19)10-13)17(21)22-11-12-4-3-9-20-8-2-1-5-16(12)20;/h6-7,10,12,16H,1-5,8-9,11H2;1H/t12-,16+;/m0./s1
• InChIKey: SBTFRNWXSHPSPV-CVHDTDHSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 2,4-dichlorobenzoate hydrochloride
• IUPAC Traditional name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 2,4-dichlorobenzoate hydrochloride

Database IDs

• PubChem SID: 164238498
• PubChem CID: 52993259

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3078586
• LogD (pH = 7.4): 2.753274
• Log P: 4.623909
• Molar Refractivity: 89.6754 cm^3
• Polarizability: 35.17494 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds