1-(chloromethyl)-octahydro-1H-quinolizine

• ChemBase ID: 35098
• Molecular Formular: C10H18ClN
• Molecular Mass: 187.70962
• Monoisotopic Mass: 187.11277726
• SMILES: N12C(C(CCl)CCC1)CCCC2
• Canonical SMILES: ClCC1CCCN2C1CCCC2
• InChI: InChI=1S/C10H18ClN/c11-8-9-4-3-7-12-6-2-1-5-10(9)12/h9-10H,1-8H2
• InChIKey: IBXKSXHUBMYDFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(chloromethyl)-octahydro-1H-quinolizine
• IUPAC Traditional name: 1-(chloromethyl)-octahydro-1H-quinolizine
• Synonyms: 1-(Chloromethyl)octahydro-2H-quinolizine

Database IDs

• CAS Number: 91049-90-0
• MDL Number: MFCD00995441
• PubChem SID: 160998405
• PubChem CID: 3732246

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false