(1R,9aR)-1-(chloromethyl)-octahydro-1H-quinolizine hydrochloride

• ChemBase ID: 119299
• Molecular Formular: C10H19Cl2N
• Molecular Mass: 224.17056
• Monoisotopic Mass: 223.08945497
• SMILES: N12[C@@H]([C@H](CCl)CCC1)CCCC2.Cl
• Canonical SMILES: ClC[C@@H]1CCCN2[C@@H]1CCCC2.Cl
• InChI: InChI=1S/C10H18ClN.ClH/c11-8-9-4-3-7-12-6-2-1-5-10(9)12;/h9-10H,1-8H2;1H/t9-,10+;/m0./s1
• InChIKey: YHEVYKPWGOEQPR-BAUSSPIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-1-(chloromethyl)-octahydro-1H-quinolizine hydrochloride
• IUPAC Traditional name: (1R,9aR)-1-(chloromethyl)-octahydro-1H-quinolizine hydrochloride
• Synonyms: (1R,9aR)-1-(chloromethyl)octahydro-1H-quinolizine hydrochloride

Database IDs

• PubChem SID: 162107801
• PubChem CID: 51051773

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -1.1365298
• LogD (pH = 7.4): 0.055482347
• Log P: 2.2751117
• Molar Refractivity: 53.2948 cm^3
• Polarizability: 21.030443 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds