7-Benzyl-4-chloro-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine - ≥95% , CAS No.192869-80-0

CAS: 192869-80-0 Cat. No.: B191825 Molecular Weight: 259.73

GRADE & PURITY ≥95%

Synonyms

FT-0645491 | 7-Benzyl-4-chloro-5,6,7,8-tetrahydro-pyrido[3,4-d]pyrimidine | 7-Benzyl-4-chloro-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine | 7-benzyl4-chloro-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine | ZUDXEFPMOWJJQK-UHFFFAOYSA-N | SY006850 | 7-benzyl-4-chlo

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

FT-0645491 | 7-Benzyl-4-chloro-5, 6, 7, 8-tetrahydro-pyrido[3, 4-d]pyrimidine | 7-Benzyl-4-chloro-5, 6, 7, 8-tetrahydropyrido[3, 4-d]pyrimidine | 7-benzyl4-chloro-5, 6, 7, 8-tetrahydropyrido[3, 4-d]pyrimidine | ZUDXEFPMOWJJQK-UHFFFAOYSA-N | SY006850 | 7-benzyl-4-chlo

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

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

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CN(CC2=C1C(=NC=N2)Cl)CC3=CC=CC=C3
• IUPAC Name: 7-benzyl-4-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
• InChIKey: ZUDXEFPMOWJJQK-UHFFFAOYSA-N
• INCHI: 1S/C14H14ClN3/c15-14-12-6-7-18(9-13(12)16-10-17-14)8-11-4-2-1-3-5-11/h1-5,10H,6-9H2
• Isomeric SMILES: C1CN(CC2=C1C(=NC=N2)Cl)CC3=CC=CC=C3
• Molecular Weight: 259.73
• Reaxy-Rn: 11210834
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11210834&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridopyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridopyrimidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridopyrimidines
• Alternative Parents: Phenylmethylamines Benzylamines Halopyrimidines Aralkylamines Aryl chlorides Heteroaromatic compounds Trialkylamines Azacyclic compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyridopyrimidine - Benzylamine - Phenylmethylamine - Aralkylamine - Halopyrimidine - Benzenoid - Aryl chloride - Aryl halide - Pyrimidine - Monocyclic benzene moiety - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organohalogen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organochloride - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridopyrimidines. These are compounds containing a pyridopyrimidine, which consists of a pyridine fused to a pyrimidine. Pyridine is 6-membered ring consisting of five carbon atoms and a nitrogen atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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

• Sensitivity: Moisture sensitive，Light sensitive
• Molecular Weight: 259.730 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 259.088 Da
• Monoisotopic Mass: 259.088 Da
• Topological Polar Surface Area: 29.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 268.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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