12-oxa-8,17-diazaheptacyclo[15.5.2.0^{1,18}.0^{2,7}.0^{8,22}.0^{11,21}.0^{15,20}]tetracosa-2(7),3,5,14-tetraen-9-one hydrochloride

• ChemBase ID: 104640
• Molecular Formular: C21H23ClN2O2
• Molecular Mass: 370.87252
• Monoisotopic Mass: 370.14480567
• SMILES: Cl.O=C1CC2OCC=C3CN4CCC56C4CC3C2C5N1c1c6cccc1
• Canonical SMILES: O=C1CC2OCC=C3C4C2C2N1c1ccccc1C12CCN(C1C4)C3.Cl
• InChI: InChI=1S/C21H22N2O2.ClH/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21;/h1-5,13,16-17,19-20H,6-11H2;1H
• InChIKey: VLXYTKMPCOQKEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-oxa-8,17-diazaheptacyclo[15.5.2.0^{1,18}.0^{2,7}.0^{8,22}.0^{11,21}.0^{15,20}]tetracosa-2(7),3,5,14-tetraen-9-one hydrochloride
• IUPAC Traditional name: strychnos hydrochloride
• Synonyms: Certox; Strychnos hydrochloride; STRYCHNINE HYDROCHLORIDE DIHYDRATE

Database IDs

• CAS Number: 1421-86-9
• EC Number: 215-826-9
• PubChem SID: 162093108
• PubChem CID: 18000154

CALCULATED PROPERTIES

• Acid pKa: 17.239744
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.3889952
• LogD (pH = 7.4): -0.9426339
• Log P: 0.92652136
• Molar Refractivity: 94.5077 cm^3
• Polarizability: 36.747986 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: WL2430000
• European Hazard Symbols: Highly toxic (T+)
• UN Number: 1692
• Hazard Class: 6.1
• Packing Group: I
• Australian Hazchem: 2X
• Risk Statements: R:28
• Safety Statements: S:28-29-36/37/39-45
• EU Classification: T2
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 151

DETAILS

MP Biomedicals - 02156676

Hydrochloride
Crystalline