4-chloro-8-methoxypyrido[3,4-d]pyrimidine

• ChemBase ID: 65893
• Molecular Formular: C8H6ClN3O
• Molecular Mass: 195.60574
• Monoisotopic Mass: 195.01993951
• SMILES: c1cnc(c2c1c(Cl)ncn2)OC
• Canonical SMILES: COc1nccc2c1ncnc2Cl
• InChI: InChI=1S/C8H6ClN3O/c1-13-8-6-5(2-3-10-8)7(9)12-4-11-6/h2-4H,1H3
• InChIKey: OXNFDWDEWXFKLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-8-methoxypyrido[3,4-d]pyrimidine
• IUPAC Traditional name: 4-chloro-8-methoxypyrido[3,4-d]pyrimidine
• Synonyms: 4-Chloro-8-methoxypyrido[3,4-d]pyrimidine

Database IDs

• MDL Number: MFCD20258064
• PubChem SID: 162031632
• PubChem CID: 56973363

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4682921
• LogD (pH = 7.4): 1.4683969
• Log P: 1.4683982
• Molar Refractivity: 49.2864 cm^3
• Polarizability: 19.639698 Å^3
• Polar Surface Area: 47.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%