(1R,18S,20R,21R)-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 dihydrate

• ChemBase ID: 105526
• Molecular Formular: C23H30N2O6
• Molecular Mass: 430.4941
• Monoisotopic Mass: 430.21038669
• SMILES: O=C1N2c3cc(OC)c(OC)cc3[C@@]34C2[C@@H]2C(OCC=C5[C@@H]2C[C@@H]3N(CC4)C5)C1.O.O
• Canonical SMILES: COc1cc2c(cc1OC)N1C3[C@@]42CCN2[C@H]4C[C@@H]4[C@H]3C(CC1=O)OCC=C4C2.O.O
• InChI: InChI=1S/C23H26N2O4.2H2O/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;;/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3;2*1H2/t13-,18?,19-,21-,22?,23+;;/m0../s1
• InChIKey: VWLBJWIPYIYRBM-HZJBNZOKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,18S,20R,21R)-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 dihydrate
• IUPAC Traditional name: (1R,18S,20R,21R)-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 dihydrate
• Synonyms: BRUCINE DIHYDRATE

Database IDs

• CAS Number: 357-57-3
• EC Number: 206-614-7
• PubChem SID: 162093624
• PubChem CID: 71299747

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

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: EH8925000
• European Hazard Symbols: Highly toxic (T+)
• UN Number: 1570
• Hazard Class: 6.1
• Packing Group: I
• Australian Hazchem: 2X
• 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: 152

DETAILS

MP Biomedicals - 02190796

Free Base
Dihydrate