3-[(S)-7-bromo-2-oxo-5-pyridin-2-yl-2，3-dihydro-1H-1，4-benzodiazepin-3-yl]-propionic acid methyl ester - ≥98% , CAS No.308242-23-1

CAS: 308242-23-1 Cat. No.: B770209 Molecular Weight: 402.24

GRADE & PURITY ≥98%

Synonyms

(S)-Methyl 3-(7-bromo-2-oxo-5-(pyridin-2-yl)-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)propanoate | 1H-1,4-Benzodiazepine-3-propanoic acid, 7-bromo-2,3-dihydro-2-oxo-5-(2-pyridinyl)-, methyl ester | (3S)-Methyl 3-[(3S)-7-bromo-2-oxo-5-(2-pyridinyl)-2,3-di

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Synonyms

(S)-Methyl 3-(7-bromo-2-oxo-5-(pyridin-2-yl)-2, 3-dihydro-1H-benzo[e][1, 4]diazepin-3-yl)propanoate | 1H-1, 4-Benzodiazepine-3-propanoic acid, 7-bromo-2, 3-dihydro-2-oxo-5-(2-pyridinyl)-, methyl ester | (3S)-Methyl 3-[(3S)-7-bromo-2-oxo-5-(2-pyridinyl)-2, 3-di

Specifications & Purity

≥98%

Storage

Room temperature, Desiccated

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC(=O)CCC1C(=O)NC2=C(C=C(C=C2)Br)C(=N1)C3=CC=CC=N3
• IUPAC Name: methyl 3-[(3S)-7-bromo-2-oxo-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-3-yl]propanoate
• InChIKey: PITXBYGUVDYTBQ-HNNXBMFYSA-N
• INCHI: 1S/C18H16BrN3O3/c1-25-16(23)8-7-15-18(24)22-13-6-5-11(19)10-12(13)17(21-15)14-4-2-3-9-20-14/h2-6,9-10,15H,7-8H2,1H3,(H,22,24)/t15-/m0/s1
• Isomeric SMILES: COC(=O)CC[C@H]1C(=O)NC2=C(C=C(C=C2)Br)C(=N1)C3=CC=CC=N3
• Molecular Weight: 402.24

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzodiazepines
      • Subclass 1,4-benzodiazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzodiazepines
• Subclass: 1,4-benzodiazepines
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,4-benzodiazepines
• Alternative Parents: Alpha amino acids and derivatives Fatty acid esters Pyridines and derivatives Aryl bromides Benzenoids Methyl esters Heteroaromatic compounds Secondary carboxylic acid amides Lactams Ketimines Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organobromides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,4-benzodiazepine - Alpha-amino acid or derivatives - Fatty acid ester - Aryl bromide - Aryl halide - Fatty acyl - Benzenoid - Pyridine - Heteroaromatic compound - Methyl ester - Carboxamide group - Carboxylic acid ester - Ketimine - Secondary carboxylic acid amide - Lactam - Carboxylic acid derivative - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Monocarboxylic acid or derivatives - Organic oxide - Imine - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Organohalogen compound - Organobromide - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 1,4-benzodiazepines. These are organic compounds containing a benzene ring fused to a 1,4-azepine.
• 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: 402.200 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 401.038 Da
• Monoisotopic Mass: 401.038 Da
• Topological Polar Surface Area: 80.700 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 540.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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