(1R,11S,18S,20R,21R,22S)-4,5-dimethoxy-12-oxa-8,17-diazaheptacyclo[15.5.2.01,18.02,7.08,22.011,21.015,20]tetracosa-2,4,6,14-tetraen-9-one dihydrate

• ChemBase ID: 294955
• Molecular Formular: C23H30N2O6
• Molecular Mass: 430.4941
• Monoisotopic Mass: 430.21038669
• SMILES: O=C1N2c3cc(OC)c(OC)cc3[C@@]34[C@@H]2[C@@H]2[C@@H](OCC=C5[C@@H]2C[C@@H]3N(CC4)C5)C1.O.O
• Canonical SMILES: COc1cc2c(cc1OC)N1[C@@H]3[C@@]42CCN2[C@H]4C[C@@H]4[C@H]3[C@H](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-FIMIILAWSA-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,^1^8.0^2,^7.0^8,^2^2.0^1^1,^2^1.0^1^5,^2^0]tetracosa-2,4,6,14-tetraen-9-one dihydrate
• IUPAC Traditional name: brucine dihydrate
• Synonyms: Brucine dihydrate; 番木鳖碱二水合物

Database IDs

• CAS Number: 5892-11-5
• MDL Number: MFCD00149384
• PubChem SID: 180680486
• PubChem CID: 69897601

CALCULATED PROPERTIES

• 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
• 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

PROPERTIES

Physical Property

• Melting Point: 176-178°C

Safety Information

• European Hazard Symbols: Highly toxic (T+)
• UN Number: UN1570
• Hazard Class: 6.1
• Packing Group: I
• Risk Statements: 26/28-52/53
• Safety Statements: 13-45-61
• TSCA Listed: 是
• GHS Pictograms: GHS06
• GHS Hazard statements: H300-H330-H402-H412
• GHS Precautionary statements: P260-P301+P310-P304+P340-P320-P330-P405-P501A

Product Information

• Purity: 98%

REFERENCES

• Resolving agent for chiral acids.