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

• ChemBase ID: 64691
• Molecular Formular: C7H7Cl2N3
• Molecular Mass: 204.05658
• Monoisotopic Mass: 203.0017026
• SMILES: n1c(nc2c(c1Cl)CCNC2)Cl
• Canonical SMILES: Clc1nc2CNCCc2c(n1)Cl
• InChI: InChI=1S/C7H7Cl2N3/c8-6-4-1-2-10-3-5(4)11-7(9)12-6/h10H,1-3H2
• InChIKey: IPSIICUFLIHDCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1000578-08-4
• MDL Number: MFCD09835496
• PubChem SID: 162030430
• PubChem CID: 44630727

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.63039935
• LogD (pH = 7.4): 1.0371753
• Log P: 1.4622169
• Molar Refractivity: 50.1224 cm^3
• Polarizability: 18.797894 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%