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

• ChemBase ID: 50360
• Molecular Formular: C6H8ClN3
• Molecular Mass: 157.60082
• Monoisotopic Mass: 157.04067495
• SMILES: c12c(ncnc2)CNC1.Cl
• Canonical SMILES: n1cnc2c(c1)CNC2.Cl
• InChI: InChI=1S/C6H7N3.ClH/c1-5-2-8-4-9-6(5)3-7-1;/h2,4,7H,1,3H2;1H
• InChIKey: WDFQZHPCXADCEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 157327-51-0
• MDL Number: MFCD11846189
• PubChem SID: 162055123
• PubChem CID: 54758847

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