2-methoxy-5H,6H,7H,8H-pyrido[4,3-d]pyrimidine

• ChemBase ID: 52766
• Molecular Formular: C8H11N3O
• Molecular Mass: 165.19244
• Monoisotopic Mass: 165.09021199
• SMILES: c12c(cnc(n1)OC)CNCC2
• Canonical SMILES: COc1ncc2c(n1)CCNC2
• InChI: InChI=1S/C8H11N3O/c1-12-8-10-5-6-4-9-3-2-7(6)11-8/h5,9H,2-4H2,1H3
• InChIKey: BXZQEZOMCIZRCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5H,6H,7H,8H-pyrido[4,3-d]pyrimidine
• IUPAC Traditional name: 2-methoxy-5H,6H,7H,8H-pyrido[4,3-d]pyrimidine
• Synonyms: 2-Methoxy-5,6,7,8-tetrahydropyrido[4,3-d]-pyrimidine

Database IDs

• CAS Number: 880361-83-1
• MDL Number: MFCD10697099
• PubChem SID: 162057529
• PubChem CID: 49758028

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6021698
• LogD (pH = 7.4): -0.92727816
• Log P: 0.19891097
• Molar Refractivity: 45.1113 cm^3
• Polarizability: 17.313297 Å^3
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%