2-Methylpyrido[3,4-d]pyrimidin-4(1H)-one - ≥98% , CAS No.22389-85-1

CAS: 22389-85-1 Cat. No.: M588231 Molecular Weight: 161.16 EC Number: 860-546-8

GRADE & PURITY ≥98%

Synonyms

DTXSID70544426 | 2-Methylpyrido[3,4-d]pyrimidin-4-ol | 2-methyl-3H,4H-pyrido[3,4-d]pyrimidin-4-one | F8880-8675 | SCHEMBL8279823 | SCHEMBL16908309 | AKOS016012600 | M6N | CCG-321194 | 2-methylpyrido[3,4-d]pyrimidin-4(3H)-one | EN300-113546 | 2-methyl-3~{H

Storage

Store at 2-8°C,Protected from light,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

DTXSID70544426 | 2-Methylpyrido[3, 4-d]pyrimidin-4-ol | 2-methyl-3H, 4H-pyrido[3, 4-d]pyrimidin-4-one | F8880-8675 | SCHEMBL8279823 | SCHEMBL16908309 | AKOS016012600 | M6N | CCG-321194 | 2-methylpyrido[3, 4-d]pyrimidin-4(3H)-one | EN300-113546 | 2-methyl-3~{H

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Protected from light, Desiccated

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504773407
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504773407
• Canonical Smiles: CC1=NC2=C(C=CN=C2)C(=O)N1
• IUPAC Name: 2-methyl-3H-pyrido[3,4-d]pyrimidin-4-one
• InChIKey: ZZGGQKRBGZEHKC-UHFFFAOYSA-N
• INCHI: 1S/C8H7N3O/c1-5-10-7-4-9-3-2-6(7)8(12)11-5/h2-4H,1H3,(H,10,11,12)
• Isomeric SMILES: CC1=NC2=C(C=CN=C2)C(=O)N1
• Molecular Weight: 161.16
• Reaxy-Rn: 5578
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5578&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridopyrimidines
      • Subclass Pyrido[3,4-d]pyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridopyrimidines
• Subclass: Pyrido[3,4-d]pyrimidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrido[3,4-d]pyrimidines
• Alternative Parents: Pyrimidones Pyridines and derivatives Vinylogous amides Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrido[3,4-d]pyrimidine - Pyrimidone - Pyrimidine - Pyridine - Heteroaromatic compound - Vinylogous amide - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrido[3,4-d]pyrimidines. These are compounds containing the pyrido[3,4-d]pyrimidine ring system, which is a pyridopyrimidine isomer with three ring nitrogen atoms at the 1-, 3-, and 7- position.
• 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: 161.160 g/mol
• XLogP3: -0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 161.059 Da
• Monoisotopic Mass: 161.059 Da
• Topological Polar Surface Area: 54.400 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 236.000
• 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