4,6-dichloro-2-methylpyrido[3,4-d]pyrimidine

• ChemBase ID: 293063
• Molecular Formular: C8H5Cl2N3
• Molecular Mass: 214.0514
• Monoisotopic Mass: 212.98605254
• SMILES: Cc1nc2c(cc(Cl)nc2)c(Cl)n1
• Canonical SMILES: Clc1ncc2c(c1)c(Cl)nc(n2)C
• InChI: InChI=1S/C8H5Cl2N3/c1-4-12-6-3-11-7(9)2-5(6)8(10)13-4/h2-3H,1H3
• InChIKey: SBKMZNBMKPJHRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-2-methylpyrido[3,4-d]pyrimidine
• IUPAC Traditional name: 4,6-dichloro-2-methylpyrido[3,4-d]pyrimidine
• Synonyms: 4,6-Dichloro-2-methylpyrido[3,4-d]pyrimidine

Database IDs

• CAS Number: 1029720-75-9
• MDL Number: MFCD11044721
• PubChem SID: 180678594
• PubChem CID: 71463738

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4241135
• LogD (pH = 7.4): 2.4241145
• Log P: 2.4241145
• Molar Refractivity: 53.0002 cm^3
• Polarizability: 20.818558 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%