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

• ChemBase ID: 289525
• Molecular Formular: C6H5Cl2N3
• Molecular Mass: 190.03
• Monoisotopic Mass: 188.98605254
• SMILES: Clc1c2c(CNC2)nc(Cl)n1
• Canonical SMILES: Clc1nc(Cl)c2c(n1)CNC2
• InChI: InChI=1S/C6H5Cl2N3/c7-5-3-1-9-2-4(3)10-6(8)11-5/h9H,1-2H2
• InChIKey: WJXFGDOFMONWMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 785775-01-1
• PubChem SID: 180675056
• PubChem CID: 44630726

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.27764446
• LogD (pH = 7.4): 1.0436778
• Log P: 1.1735557
• Molar Refractivity: 45.3674 cm^3
• Polarizability: 17.052378 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%