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

• ChemBase ID: 50363
• Molecular Formular: C12H13Cl2N3
• Molecular Mass: 270.15772
• Monoisotopic Mass: 269.04865279
• SMILES: n1c(ncc2c1CNC2)c1ccccc1.Cl.Cl
• Canonical SMILES: c1ccc(cc1)c1ncc2c(n1)CNC2.Cl.Cl
• InChI: InChI=1S/C12H11N3.2ClH/c1-2-4-9(5-3-1)12-14-7-10-6-13-8-11(10)15-12;;/h1-5,7,13H,6,8H2;2*1H
• InChIKey: LHDYFNMODJPPQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09750172
• PubChem SID: 162055126
• PubChem CID: 71299298

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.56510293
• LogD (pH = 7.4): 1.1800745
• Log P: 1.8387856
• Molar Refractivity: 69.4138 cm^3
• Polarizability: 23.32242 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false