4-chloro-6-methyl-5H,6H,7H,8H-pyrido[4,3-d]pyrimidine

• ChemBase ID: 267509
• Molecular Formular: C8H10ClN3
• Molecular Mass: 183.6381
• Monoisotopic Mass: 183.05632502
• SMILES: c12c(ncnc1CCN(C2)C)Cl
• Canonical SMILES: CN1CCc2c(C1)c(Cl)ncn2
• InChI: InChI=1S/C8H10ClN3/c1-12-3-2-7-6(4-12)8(9)11-5-10-7/h5H,2-4H2,1H3
• InChIKey: DCIOCKZOSWIGRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-methyl-5H,6H,7H,8H-pyrido[4,3-d]pyrimidine
• IUPAC Traditional name: 4-chloro-6-methyl-5H,7H,8H-pyrido[4,3-d]pyrimidine
• Synonyms: 4-chloro-6-methyl-5H,6H,7H,8H-pyrido[4,3-d]pyrimidine

Database IDs

• MDL Number: MFCD17976975
• PubChem SID: 164323419
• PubChem CID: 21958871

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.217669
• LogD (pH = 7.4): -0.5511439
• Log P: 0.88506603
• Molar Refractivity: 49.8629 cm^3
• Polarizability: 18.575005 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 0

PROPERTIES

Physical Property

• Melting Point: 67 - 69°C
• Hydrophobicity(logP): 0.338

Product Information

• Purity: 95%