367869

Brucine hydrate

technical grade

• Empirical Formula (Hill Notation): C₂₃H₂₆N₂O₄ · xH₂O
• CAS Number: 5892-11-5
• Molecular Weight: 394.46 (anhydrous basis)
• EC Number: 206-614-7
• MDL number: MFCD00149385
• UNSPSC Code: 12352005
• PubChem Substance ID: 24862854
• NACRES: NA.22

Properties

• grade: technical grade
• Quality Level: 100
• form: solid
• optical activity: [α]20/D −67°, c = 1.3 in ethanol
• mp: 177-180 °C (lit.)
• SMILES string: [H]O[H].[H][C@@]12CC(=O)N3c4cc(OC)c(OC)cc4[C@]56CC[N@H]7CC(=CCO1)[C@]([H])(C[C@@H]57)[C@]2([H])[C@]36[H]
• InChI: 1S/C23H26N2O4.H2O/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;1H2/t13-,18-,19-,21-,22-,23+;/m0./s1
• InChI key: IEJIBKWJYHZFNW-SUJBTXFYSA-N

Safety Information

• pictograms: GHS06
• signalword: Danger
• hcodes: H300 + H330,H412
• pcodes: P273 - P301 + P310 + P330 - P304 + P340 + P310
• Hazard Classifications: Acute Tox. 2 Inhalation - Acute Tox. 2 Oral - Aquatic Chronic 3
• Storage Class: 6.1A - Combustible acute toxic Cat. 1 and 2 / very toxic hazardous materials
• wgk_germany: WGK 3
• flash_point_f: Not applicable
• flash_point_c: Not applicable