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

• ChemBase ID: 64653
• Molecular Formular: C6H6Cl3N3
• Molecular Mass: 226.49094
• Monoisotopic Mass: 224.96273025
• SMILES: c1(nc(Cl)c2c(n1)CNC2)Cl.Cl
• Canonical SMILES: Clc1nc(Cl)c2c(n1)CNC2.Cl
• InChI: InChI=1S/C6H5Cl2N3.ClH/c7-5-3-1-9-2-4(3)10-6(8)11-5;/h9H,1-2H2;1H
• InChIKey: HQPWDHFFMDIBDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1190927-74-2
• MDL Number: MFCD09835495
• PubChem SID: 162030392
• PubChem CID: 44630725

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%