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

• ChemBase ID: 64921
• Molecular Formular: C6H9Cl2N3
• Molecular Mass: 194.06176
• Monoisotopic Mass: 193.01735266
• SMILES: n1cnc2c(c1)CNC2.Cl.Cl
• Canonical SMILES: n1cnc2c(c1)CNC2.Cl.Cl
• InChI: InChI=1S/C6H7N3.2ClH/c1-5-2-8-4-9-6(5)3-7-1;;/h2,4,7H,1,3H2;2*1H
• InChIKey: VGQSNQPVXPPLEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5H,6H,7H-pyrrolo[3,4-d]pyrimidine dihydrochloride
• IUPAC Traditional name: 5H,6H,7H-pyrrolo[3,4-d]pyrimidine dihydrochloride
• Synonyms: 6,7-Dihydro-5H-pyrrolo[3,4-d]pyrimidine dihydrochloride

Database IDs

• CAS Number: 157327-51-0
• MDL Number: MFCD11846189; MFCD08457576
• PubChem SID: 162030660
• PubChem CID: 44182365

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6699703
• LogD (pH = 7.4): -0.99664545
• Log P: -0.5592165
• Molar Refractivity: 34.0027 cm^3
• Polarizability: 13.010419 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+%