CID 101851

Base Information

• Chemical Name: CID 101851
• CAS No.: 750-88-9
• Molecular Formula: C20H24N2O2^.C7H6O2
• Molecular Weight: 446.54
• Hs Code.: 29392000
• European Community (EC) Number: 212-026-1
• DSSTox Substance ID: DTXSID80996497
• Mol file: 750-88-9.mol

Synonyms:750-88-9;Benzoic acid;(S)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;DTXSID80996497;Benzoic acid--6'-methoxycinchonan-9-ol (1/1)

Chemical Property of CID 101851

Chemical Property:

• Vapor Pressure: 1.19E-10mmHg at 25°C
• Boiling Point: 495.9 °C at 760 mmHg
• Flash Point: 253.7 °C
• PSA: 60.89000
• LogP: 5.33440
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 446.22055744
• Heavy Atom Count: 33
• Complexity: 560

Purity/Quality:

99.0% ^*data from raw suppliers

QUININE BENZOATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O.C1=CC=C(C=C1)C(=O)O
• Isomeric SMILES: COC1=CC2=C(C=CN=C2C=C1)[C@@H]([C@@H]3CC4CCN3C[C@@H]4C=C)O.C1=CC=C(C=C1)C(=O)O