bis(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); sulfuric acid

• ChemBase ID: 104642
• Molecular Formular: C42H46N4O8S
• Molecular Mass: 766.90164
• Monoisotopic Mass: 766.30363545
• SMILES: OS(=O)(=O)O.O=C1CC2OCC=C3CN4CCC56C4CC3C2C5N1c1c6cccc1.O=C1CC2OCC=C3CN4CCC56C4CC3C2C5N1c1c6cccc1
• Canonical SMILES: OS(=O)(=O)O.O=C1CC2OCC=C3C4C2C2N1c1ccccc1C12CCN(C1C4)C3.O=C1CC2OCC=C3C4C2C2N1c1ccccc1C12CCN(C1C4)C3
• InChI: InChI=1S/2C21H22N2O2.H2O4S/c2*24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21;1-5(2,3)4/h2*1-5,13,16-17,19-20H,6-11H2;(H2,1,2,3,4)
• InChIKey: GOOCRIHPADOQAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(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); sulfuric acid
• IUPAC Traditional name: bis(strychnos); sulfuric acid
• Synonyms: Strychnine Sulfate; STRYCHNINE HEMISULFATE SALT

Database IDs

• CAS Number: 60-41-3
• EC Number: 200-477-7
• PubChem SID: 162092223
• PubChem CID: 5284497

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: false

PROPERTIES

Physical Property

• Melting Point: 200

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: WL2550000
• 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 - 02156678

Hemisulfate Salt
Crystalline