(-)-Cafedrine

Base Information

• Chemical Name: (-)-Cafedrine
• CAS No.: 58166-83-9
• Deprecated CAS: 78396-34-6
• Molecular Formula: C18H23 N5 O3
• Molecular Weight: 357.41
• UNII: 0UYY5V4U2Q
• Nikkaji Number: J215.776D
• Wikipedia: Cafedrine
• Wikidata: Q5017121
• NCI Thesaurus Code: C76026
• Metabolomics Workbench ID: 153814
• Mol file: 58166-83-9.mol

Synonyms:7-(2-(1-methyl-2-hydroxy-2-phenylethylamino)ethyl)theophylline;cafedrine;cafedrine hydrochloride;norephendrinetheophylline;norephendrinetheophylline mono-hydrochloride, (R-(R*,S*))-isomer

Chemical Property of (-)-Cafedrine

Chemical Property:

• Vapor Pressure: 7.64E-15mmHg at 25°C
• Boiling Point: 591.6°Cat760mmHg
• PKA: 13.90±0.20(Predicted)
• Flash Point: 311.6°C
• PSA: 94.08000
• Density: 1.33g/cm³
• LogP: 0.53630
• XLogP3: 0.3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 357.18008961
• Heavy Atom Count: 26
• Complexity: 525

Purity/Quality:

99% ^*data from raw suppliers

(-)-Cafedrine ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C(C1=CC=CC=C1)O)NCCN2C=NC3=C2C(=O)N(C(=O)N3C)C
• Isomeric SMILES: C[C@@H]([C@@H](C1=CC=CC=C1)O)NCCN2C=NC3=C2C(=O)N(C(=O)N3C)C
• Recent EU Clinical Trials: Determination of the equivalent dose of phenylephrine and Akrinor in the prevention of post-spinal hypotension during Cesarean section.
• Uses: (-)-Cafedrine is composed of linked Phenylpropanolamine (P336100) and Theophylline (T343850). It is used to regulate and restore blood pressure.