p-Hydroxycocaine

Base Information

• Chemical Name: p-Hydroxycocaine
• CAS No.: 89339-16-2
• Molecular Formula: C17H21NO5
• Molecular Weight: 319.35200
• European Community (EC) Number: 635-879-5
• UNII: V317H7U0XL
• Nikkaji Number: J506.573I
• Mol file: 89339-16-2.mol

Synonyms:4'-hydroxybenzoylecgonine methyl ester;4'-hydroxycocaine;p-hydroxycocaine

Chemical Property of p-Hydroxycocaine

Chemical Property:

• PSA: 76.07000
• LogP: 1.51120
• Storage Temp.: ?20°C
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 319.14197277
• Heavy Atom Count: 23
• Complexity: 460

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 20/21/22-43
• Safety Statements: 22-26-36/37/39

MSDS Files:

Useful:

• Canonical SMILES: CN1C2CCC1C(C(C2)OC(=O)C3=CC=C(C=C3)O)C(=O)OC
• Isomeric SMILES: CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C3=CC=C(C=C3)O)C(=O)OC