tert-butyl 2,4-dichloro-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carboxylate - ≥97% , CAS No.916420-27-4

CAS: 916420-27-4 Cat. No.: T178206 Molecular Weight: 304.17 EC Number: 988-220-1 PubChem CID: 37819032

GRADE & PURITY ≥97%

Synonyms

tert-Butyl 2,4-Dichloro-5,6-dihydropyrido[3,4-d]pyrimidine-7(8H)-carboxylate | MFCD09025732 | tert-butyl 2,4-dichloro-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carboxylate | tert-butyltert-Butyl 2,4-Dichloro-5,8-dihydropyrido[3,4-d]pyrimidine-7(6H)-carboxylat

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

tert-Butyl 2, 4-Dichloro-5, 6-dihydropyrido[3, 4-d]pyrimidine-7(8H)-carboxylate | MFCD09025732 | tert-butyl 2, 4-dichloro-5H, 6H, 7H, 8H-pyrido[3, 4-d]pyrimidine-7-carboxylate | tert-butyltert-Butyl 2, 4-Dichloro-5, 8-dihydropyrido[3, 4-d]pyrimidine-7(6H)-carboxylat

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CCC2=C(C1)N=C(N=C2Cl)Cl
• IUPAC Name: tert-butyl 2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
• InChIKey: SAEOMPAQDWZLHC-UHFFFAOYSA-N
• INCHI: 1S/C12H15Cl2N3O2/c1-12(2,3)19-11(18)17-5-4-7-8(6-17)15-10(14)16-9(7)13/h4-6H2,1-3H3
• Isomeric SMILES: CC(C)(C)OC(=O)N1CCC2=C(C1)N=C(N=C2Cl)Cl
• PubChem CID: 37819032
• Molecular Weight: 304.17

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: 2-halopyrimidines Aryl chlorides Heteroaromatic compounds Carbamate esters Tertiary amines Azacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyridopyrimidine - Halopyrimidine - 2-halopyrimidine - Aryl chloride - Aryl halide - Pyrimidine - Heteroaromatic compound - Carbamic acid ester - Tertiary amine - Azacycle - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Amine - Carbonyl group - Hydrocarbon derivative - Organic oxide - 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: Heat sensitive； Air sensitive
• Melt Point(°C): 81 °C
• Molecular Weight: 304.170 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 303.054 Da
• Monoisotopic Mass: 303.054 Da
• Topological Polar Surface Area: 55.300 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 348.000
• 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