(1R,11S,18S,20R,21R,22S)-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

• ChemBase ID: 129634
• Molecular Formular: C21H22N2O2
• Molecular Mass: 334.41158
• Monoisotopic Mass: 334.16812795
• SMILES: O=C1N2c3ccccc3[C@@]34[C@@H]2[C@@H]2[C@@H](OCC=C5[C@@H]2C[C@@H]3N(CC4)C5)C1
• Canonical SMILES: O=C1C[C@@H]2OCC=C3[C@H]4[C@@H]2[C@@H]2N1c1ccccc1[C@]12CCN([C@H]1C4)C3
• InChI: InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16-,17-,19-,20-,21+/m0/s1
• InChIKey: QMGVPVSNSZLJIA-FVWCLLPLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,11S,18S,20R,21R,22S)-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; (1R,11S,18S,20R,21R,22S)-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(7),3,5,14-tetraen-9-one
• IUPAC Traditional name: strychnine
• Synonyms: Strychnidin-10-one; Strychnine; Strychnine; (-)-Strychnine; Strychnidin-10-one; (-)-番木鳖碱; 番木鳖碱

Database IDs

• CAS Number: 57-24-9
• EC Number: 200-319-7
• MDL Number: MFCD00005941
• Beilstein Number: 52979
• PubChem SID: 24899441; 24869209; 162223923
• PubChem CID: 441071
• CHEBI ID: 28973
• CHEMBL: 227934
• Chemspider ID: 389877
• KEGG ID: C06522
• Unique Ingredient Identifier: H9Y79VD43J
• Wikipedia Title: Strychnine

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: true

PROPERTIES

Physical Property

• Solubility: chloroform: soluble, clear to hazy
• Melting Point: 284-286 °C(lit.); 543 K (270 °C)
• Boiling Point: 557-559 K (284-286 °C)
• Density: 1.36 g cm^-3
• Odor: Odorless

Safety Information

• RTECS: WL2275000
• European Hazard Symbols: Nature polluting (N); Highly toxic (T+)
• UN Number: 1692
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 27/28-50/53
• Safety Statements: 36/37-45-60-61
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H310-H410
• GHS Precautionary statements: P264-P273-P280-P301 + P310-P302 + P350-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges; Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1692 6.1/PG 1

Product Information

• Purity: ≥97.0% (TLC); 95+%
• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C21H22N2O2
• Classification: Genuine Natural Compounds

DETAILS

Sigma Aldrich - S0532

Biochem/physiol Actions
惊厥剂；与 NMDA 受体无关的甘氨酸受体拮抗剂。
包装
5, 10, 25, 100 g in glass bottle

Sigma Aldrich - 85920

Biochem/physiol Actions
Convulsant; glycine receptor antagonist not associated with the NMDA receptor.

Sigma Aldrich - 45661

Biochem/physiol Actions
Convulsant; glycine receptor antagonist not associated with the NMDA receptor.
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH