Jarin-1 - ≥99% , CAS No.1212704-51-2

CAS: 1212704-51-2 Cat. No.: J983380 Molecular Weight: 471.500 EC Number: 169-665-3

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥99%

Names and Identifiers

• Canonical Smiles: COCCC(=O)N1C[C@@H]2C[C@H](C1)C3=CC=C(C(=O)N3C2)NC(=O)C4=CC=C(C=C4)C5=CC=CC=C5
• IUPAC Name: N-[(1R,9S)-11-(3-methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-4-phenylbenzamide
• InChIKey: LMVUVKIGGHXSJX-WMZHIEFXSA-N
• INCHI: 1S/C28H29N3O4/c1-35-14-13-26(32)30-16-19-15-23(18-30)25-12-11-24(28(34)31(25)17-19)29-27(33)22-9-7-21(8-10-22)20-5-3-2-4-6-20/h2-12,19,23H,13-18H2,1H3,(H,29,33)/t19-,23+/m0/s1
• Molecular Weight: 471.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • Class Lupin alkaloids
      • Subclass Cytisine and derivatives

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Class: Lupin alkaloids
• Subclass: Cytisine and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Cytisine and derivatives
• Alternative Parents: Biphenyls and derivatives N-acylpiperidines Benzamides Benzoyl derivatives Pyridinones Tertiary carboxylic acid amides Heteroaromatic compounds Secondary carboxylic acid amides Lactams Dialkyl ethers Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Cytisine - Biphenyl - Benzamide - Benzoic acid or derivatives - N-acyl-piperidine - Benzoyl - Pyridinone - Monocyclic benzene moiety - Benzenoid - Pyridine - Piperidine - Heteroaromatic compound - Tertiary carboxylic acid amide - Carboxamide group - Lactam - Secondary carboxylic acid amide - Ether - Dialkyl ether - Organoheterocyclic compound - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as cytisine and derivatives. These are lupin alkaloids with a structure based on the cytisine skeleton, which is a tetracyclic ketone containing fused pyridine and piperidine rings that form pyrido[1,2a][1,5]diazocin-8-one.
• 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

• Molecular Weight: 471.500 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 471.216 Da
• Monoisotopic Mass: 471.216 Da
• Topological Polar Surface Area: 79.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 883.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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: 1