(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 3-bromobenzoate hydrochloride

• ChemBase ID: 181569
• Molecular Formular: C17H23BrClNO2
• Molecular Mass: 388.72702
• Monoisotopic Mass: 387.06006866
• SMILES: N12[C@@H]([C@H](COC(=O)c3cc(Br)ccc3)CCC1)CCCC2.Cl
• Canonical SMILES: Brc1cccc(c1)C(=O)OC[C@@H]1CCCN2[C@@H]1CCCC2.Cl
• InChI: InChI=1S/C17H22BrNO2.ClH/c18-15-7-3-5-13(11-15)17(20)21-12-14-6-4-10-19-9-2-1-8-16(14)19;/h3,5,7,11,14,16H,1-2,4,6,8-10,12H2;1H/t14-,16+;/m0./s1
• InChIKey: WYNHYAVGBWLIKT-KUARMEPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 3-bromobenzoate hydrochloride
• IUPAC Traditional name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 3-bromobenzoate hydrochloride

Database IDs

• PubChem SID: 164237479
• PubChem CID: 52993196

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8669765
• LogD (pH = 7.4): 2.309635
• Log P: 4.184572
• Molar Refractivity: 87.6886 cm^3
• Polarizability: 34.119484 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: Derivatives & analogs of Natural Compounds