(1R,11S,18S,20R,21R,22S)-4,5-dimethoxy-12-oxa-8,17-diazaheptacyclo[15.5.2.0^{1,18}.0^{2,7}.0^{8,22}.0^{11,21}.0^{15,20}]tetracosa-2,4,6,14-tetraen-9-one; sulfuric acid

• ChemBase ID: 103083
• Molecular Formular: C23H28N2O8S
• Molecular Mass: 492.54202
• Monoisotopic Mass: 492.15663687
• SMILES: OS(=O)(=O)O.COc1c(OC)cc2c(c1)N1[C@H]3[C@@H]4[C@H](CC1=O)OCC=C1CN5CC[C@]23[C@@H]5C[C@H]41
• Canonical SMILES: OS(=O)(=O)O.COc1cc2c(cc1OC)N1[C@@H]3[C@@]42CCN2[C@H]4C[C@@H]4[C@H]3[C@H](CC1=O)OCC=C4C2
• InChI: InChI=1S/C23H26N2O4.H2O4S/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18;1-5(2,3)4/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3;(H2,1,2,3,4)/t13-,18-,19-,21-,22-,23+;/m0./s1
• InChIKey: JBQBSCWFZJGIQL-SUJBTXFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,11S,18S,20R,21R,22S)-4,5-dimethoxy-12-oxa-8,17-diazaheptacyclo[15.5.2.0^{1,18}.0^{2,7}.0^{8,22}.0^{11,21}.0^{15,20}]tetracosa-2,4,6,14-tetraen-9-one; sulfuric acid
• IUPAC Traditional name: brucine; sulfuric acid
• Synonyms: 10,11-Dimethoxystrychnine sulfate salt; BRUCINE SULFATE

Database IDs

• CAS Number: 4845-99-2
• EC Number: 225-432-9
• PubChem SID: 162102859
• PubChem CID: 11477413

CALCULATED PROPERTIES

• Acid pKa: 17.238964
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.5058765
• LogD (pH = 7.4): -0.84809655
• Log P: 0.6111788
• Molar Refractivity: 107.4341 cm^3
• Polarizability: 41.799164 Å^3
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178-183°C
• Density: < 1 g/ml @ 20°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• European Hazard Symbols: Highly toxic (T+)
• UN Number: 2811
• Hazard Class: 6.1
• Packing Group: I
• Australian Hazchem: 2XE
• Risk Statements: R:26/28-52/53
• Safety Statements: S:13-45-61
• EU Classification: T2
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 154

DETAILS

MP Biomedicals - 02150525

Sulfate Salt
Reagent for determination of cysteine and resolution of amino acids.