Brucine Sulfate Heptahydrate [for Nitrate Analysis] - ≥98%(HPLC)(T) , CAS No.60583-39-3

CAS: 60583-39-3 Cat. No.: B152244 Molecular Weight: 1013.12 Beilstein Registry Number: 27(2)802 EC Number: 629-252-5 PubChem CID: 16211665

GRADE & PURITY ≥98%(HPLC)(T)

Synonyms

Q27285491 | Brucine sulfate heptahydrate, ACS reagent | brucine sulphate heptahydrate | UNII-O900CDH328 | 2,3-Dimethoxystrychnidin-10-one sulfate (1:1) heptahydrate | Brucine sulphate | 10,11-DIMETHOXYSTRYCHNINE SULPHATE HEPTAHYDRATE | (4aR,5aS,8aR,13aS,1

Storage

Room temperature

Shipped In

FedEx DG Service

Specifications

Synonyms

Q27285491 | Brucine sulfate heptahydrate, ACS reagent | brucine sulphate heptahydrate | UNII-O900CDH328 | 2, 3-Dimethoxystrychnidin-10-one sulfate (1:1) heptahydrate | Brucine sulphate | 10, 11-DIMETHOXYSTRYCHNINE SULPHATE HEPTAHYDRATE | (4aR, 5aS, 8aR, 13aS, 1

Specifications & Purity

≥98%(HPLC)(T)

Storage

Room temperature

Shipped In

FedEx DG Service

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%(HPLC)(T)

Names and Identifiers

• Pubchem Sid: 504768131
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504768131
• Canonical Smiles: COC1=C(C=C2C(=C1)C34CCN5C3CC6C7C4N2C(=O)CC7OCC=C6C5)OC.COC1=C(C=C2C(=C1)C34CCN5C3CC6C7C4N2C(=O)CC7OCC=C6C5)OC.O.O.O.O.O.O.O.OS(=O)(=O)O
• IUPAC Name: (4aR,5aS,8aR,13aS,15aS,15bR)-10,11-dimethoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one;sulfuric acid;heptahydrate
• InChIKey: PPJIVFYMRNHHTJ-JYGVWXPPSA-N
• INCHI: 1S/2C23H26N2O4.H2O4S.7H2O/c2*1-27-16-8-14-15(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;;;;;;;/h2*3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3;(H2,1,2,3,4);7*1H2/t2*13-,18-,19-,21-,22-,23+;;;;;;;;/m00......../s1
• Isomeric SMILES: COC1=C(C=C2C(=C1)[C@]34CCN5[C@H]3C[C@@H]6[C@@H]7[C@@H]4N2C(=O)C[C@@H]7OCC=C6C5)OC.COC1=C(C=C2C(=C1)[C@]34CCN5[C@H]3C[C@@H]6[C@@H]7[C@@H]4N2C(=O)C[C@@H]7OCC=C6C5)OC.O.O.O.O.O.O.O.OS(=O)(=O)O
• RTECS: WL2103350
• PubChem CID: 16211665
• Molecular Weight: 1013.12
• Beilstein: 27(2)802
• Reaxy-Rn: 3875567

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • Class Strychnos alkaloids

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Class: Strychnos alkaloids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Strychnos alkaloids
• Alternative Parents: Carbazoles Quinolidines Indolizidines Anisoles Piperidinones Delta lactams Aralkylamines Alkyl aryl ethers Organic sulfuric acids N-alkylpyrrolidines Tertiary carboxylic acid amides Trialkylamines Amino acids and derivatives Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: Strychnan skeleton - Akuammicine-skeleton - Stemmadenine-skeleton - Carbazole - Quinolidine - Indolizidine - Indole or derivatives - Phenol ether - Anisole - Aralkylamine - Piperidinone - Sulfuric acid - Delta-lactam - Alkyl aryl ether - Benzenoid - N-alkylpyrrolidine - Piperidine - Tertiary carboxylic acid amide - Pyrrolidine - Organic sulfuric acid or derivatives - Tertiary aliphatic amine - Tertiary amine - Lactam - Carboxamide group - Amino acid or derivatives - Oxacycle - Azacycle - Organoheterocyclic compound - Ether - Dialkyl ether - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as strychnos alkaloids. These are alkaloids having a core structure based on the strychnan, stemmadenine (seco-curan), or the akuammicine (curan) skeleton.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: Soluble in water; Very slightly soluble in Chloroform,Alcohol
• Specific Rotation[α]: -26° (C=1,H2O)
• Melt Point(°C): 180 °C(dec.)
• Molecular Weight: 1013.100 g/mol
• Hydrogen Bond Donor Count: 9
• Hydrogen Bond Acceptor Count: 21
• Rotatable Bond Count: 4
• Exact Mass: 1012.42 Da
• Monoisotopic Mass: 1012.42 Da
• Topological Polar Surface Area: 192.000 Ų
• Heavy Atom Count: 70
• Formal Charge: 0
• Complexity: 866.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 12
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 10

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