3-chloro-1-azabicyclo[2.2.2]octane hydrochloride

• ChemBase ID: 144943
• Molecular Formular: C7H13Cl2N
• Molecular Mass: 182.09082
• Monoisotopic Mass: 181.04250478
• SMILES: C1CN2CCC1C(C2)Cl.Cl
• Canonical SMILES: ClC1CN2CCC1CC2.Cl
• InChI: InChI=1S/C7H12ClN.ClH/c8-7-5-9-3-1-6(7)2-4-9;/h6-7H,1-5H2;1H
• InChIKey: OOMINTVSHDCDRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-1-azabicyclo[2.2.2]octane hydrochloride
• IUPAC Traditional name: 3-chloro-1-azabicyclo[2.2.2]octane hydrochloride
• Synonyms: 3-Chloroquinuclidine hydrochloride; 3-氯奎宁环 盐酸盐

Database IDs

• CAS Number: 33601-77-3
• EC Number: 251-586-1
• MDL Number: MFCD00012728
• PubChem SID: 162239155; 24847656
• PubChem CID: 3084576

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -2.2326648
• LogD (pH = 7.4): -1.2063943
• Log P: 1.2116638
• Molar Refractivity: 39.2826 cm^3
• Polarizability: 15.512643 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 236-239 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C7H12ClN · HCl

DETAILS

Sigma Aldrich - 125210

Packaging
10 g in glass bottle