Ethyl 2-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)acetate hcl - ≥95% , CAS No.1187830-52-9

CAS: 1187830-52-9 Cat. No.: E179967 Molecular Weight: 257.7 PubChem CID: 56777002

GRADE & PURITY ≥95%

Synonyms

Ethyl 2-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)acetate HCl | ethyl 2-{5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}acetate hydrochloride | FT-0685705 | SC2301 | AKOS015849344 | DTXSID80718479 | J-520625 | ethyl 2-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimid

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Ethyl 2-(5, 6, 7, 8-tetrahydropyrido[3, 4-d]pyrimidin-4-yl)acetate HCl | ethyl 2-{5H, 6H, 7H, 8H-pyrido[3, 4-d]pyrimidin-4-yl}acetate hydrochloride | FT-0685705 | SC2301 | AKOS015849344 | DTXSID80718479 | J-520625 | ethyl 2-(5, 6, 7, 8-tetrahydropyrido[3, 4-d]pyrimid

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC(=O)CC1=NC=NC2=C1CCNC2.Cl
• IUPAC Name: ethyl 2-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)acetate;hydrochloride
• InChIKey: NHAMARPLFWZOAB-UHFFFAOYSA-N
• INCHI: 1S/C11H15N3O2.ClH/c1-2-16-11(15)5-9-8-3-4-12-6-10(8)14-7-13-9;/h7,12H,2-6H2,1H3;1H
• Isomeric SMILES: CCOC(=O)CC1=NC=NC2=C1CCNC2.Cl
• PubChem CID: 56777002
• Molecular Weight: 257.7

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: Aralkylamines Pyrimidines and pyrimidine derivatives Heteroaromatic compounds Carboxylic acid esters Amino acids and derivatives Monocarboxylic acids and derivatives Dialkylamines Azacyclic compounds Organic oxides Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyridopyrimidine - Aralkylamine - Pyrimidine - Heteroaromatic compound - Amino acid or derivatives - Carboxylic acid ester - Secondary amine - Monocarboxylic acid or derivatives - Secondary aliphatic amine - Carboxylic acid derivative - Azacycle - Hydrochloride - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Amine - Carbonyl group - Hydrocarbon derivative - 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

• Molecular Weight: 257.720 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 257.093 Da
• Monoisotopic Mass: 257.093 Da
• Topological Polar Surface Area: 64.099 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 247.000
• 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: 2

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