Asimilobine

Base Information

• Chemical Name: Asimilobine
• CAS No.: 6871-21-2
• Molecular Formula: C₁₇H₁₇NO₂
• Molecular Weight: 267.327
• European Community (EC) Number: 881-576-8
• UNII: Q4H26TGS8S
• DSSTox Substance ID: DTXSID00988410
• Nikkaji Number: J15.061D
• Wikipedia: Asimilobine
• Wikidata: Q27138970
• Metabolomics Workbench ID: 137206
• ChEMBL ID: CHEMBL469423
• Mol file: 6871-21-2.mol

Synonyms:asimilobine;asimilobine hydrochloride, (R-isomer);asimilobine perchlorate, (R)-isomer

Chemical Property of Asimilobine

Chemical Property:

• Vapor Pressure: 1.49E-09mmHg at 25°C
• Melting Point: 177-179℃ (acetone )
• Boiling Point: 472.5°C at 760 mmHg
• Flash Point: 239.6°C
• PSA: 41.49000
• Density: 1.236g/cm³
• LogP: 3.13950
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 267.125928785
• Heavy Atom Count: 20
• Complexity: 361

Purity/Quality:

98%,99%, ^*data from raw suppliers

Asimilobine 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=C(C=C2CCNC3C2=C1C4=CC=CC=C4C3)O
• Isomeric SMILES: COC1=C(C=C2CCN[C@H]3C2=C1C4=CC=CC=C4C3)O