N-{1-azabicyclo[2.2.2]octan-3-yl}-3-chlorobenzamide

• ChemBase ID: 148876
• Molecular Formular: C14H17ClN2O
• Molecular Mass: 264.75058
• Monoisotopic Mass: 264.10294085
• SMILES: c1cc(cc(c1)C(=O)NC1[C@H]2CCN(C1)CC2)Cl
• Canonical SMILES: Clc1cccc(c1)C(=O)NC1CN2CC[C@H]1CC2
• InChI: InChI=1S/C14H17ClN2O/c15-12-3-1-2-11(8-12)14(18)16-13-9-17-6-4-10(13)5-7-17/h1-3,8,10,13H,4-7,9H2,(H,16,18)
• InChIKey: NFCKUDVYRHEVOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-azabicyclo[2.2.2]octan-3-yl}-3-chlorobenzamide
• IUPAC Traditional name: N-{1-azabicyclo[2.2.2]octan-3-yl}-3-chlorobenzamide
• Synonyms: 3-Chloro-N-(3-quinuclidinyl)benzamide; 3-氯-N-(3-奎宁环基)苯酰胺

Database IDs

• CAS Number: 120570-07-2
• MDL Number: MFCD00191929
• PubChem SID: 162243048; 24866096
• PubChem CID: 2802540

CALCULATED PROPERTIES

• Acid pKa: 14.648033
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.28391057
• LogD (pH = 7.4): 1.454569
• Log P: 2.0272558
• Molar Refractivity: 72.8082 cm^3
• Polarizability: 27.989443 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165-166 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C14H17ClN2O

DETAILS

Sigma Aldrich - 419192

Packaging
5 g in glass bottle