Brucine hydrate

Base Information

• Chemical Name: Brucine hydrate
• CAS No.: 5892-11-5
• Molecular Formula: C23H26 N2 O4 . 4 H2 O
• Molecular Weight: 430.50
• European Community (EC) Number: 628-126-7
• DSSTox Substance ID: DTXSID30583619
• Mol file: 5892-11-5.mol

Synonyms:Brucine hydrate;(4aR,5aS,8aR,13aS,15aS,15bR)-10,11-dimethoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one;hydrate;5892-11-5;SCHEMBL7427549;Brucine hydrate, technical grade;DTXSID30583619;IEJIBKWJYHZFNW-SUJBTXFYSA-N;AKOS030489174;Brucine hydrate, JIS special grade, >=99.0% dry basis

Chemical Property of Brucine hydrate

Chemical Property:

• Vapor Pressure: 5.56E-20mmHg at 25°C
• Melting Point: 175-178 °C (dec.)(lit.)
• Boiling Point: 689.9°Cat760mmHg
• Flash Point: 371°C
• PSA: 51.24000
• Density: g/cm³
• LogP: 2.11260
• Water Solubility.: Soluble in methanol. Partially soluble Miscible with water.
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 412.19982200
• Heavy Atom Count: 30
• Complexity: 785

Purity/Quality:

99% ^*data from raw suppliers

Brucine hydrate technical grade ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T+
• Hazard Codes: T+
• Statements: 26/28-52/53-36/37/38-26/27/28
• Safety Statements: 13-45-61-36/37-28

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=C(C=C2C(=C1)C34CCN5C3CC6C7C4N2C(=O)CC7OCC=C6C5)OC.O
• Isomeric SMILES: COC1=C(C=C2C(=C1)[C@]34CCN5[C@H]3C[C@@H]6[C@@H]7[C@@H]4N2C(=O)C[C@@H]7OCC=C6C5)OC.O
• Uses: Resolving agentBrucine dihydrate is used as a resolving agent for chiral acids.