2-amino-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-ol

• ChemBase ID: 53310
• Molecular Formular: C12H10N4O
• Molecular Mass: 226.234
• Monoisotopic Mass: 226.08546096
• SMILES: c1(nc(c2c(n1)cc([nH]2)c1ccccc1)O)N
• Canonical SMILES: Nc1nc2cc([nH]c2c(n1)O)c1ccccc1
• InChI: InChI=1S/C12H10N4O/c13-12-15-9-6-8(7-4-2-1-3-5-7)14-10(9)11(17)16-12/h1-6,14H,(H3,13,15,16,17)
• InChIKey: RUXXEJGBWXSYIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-ol
• IUPAC Traditional name: 2-amino-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-ol
• Synonyms: 2-Amino-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-ol

Database IDs

• CAS Number: 237435-29-9
• MDL Number: MFCD17011877
• PubChem SID: 162058073
• PubChem CID: 10609269

CALCULATED PROPERTIES

• Acid pKa: 12.764263
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.2422254
• LogD (pH = 7.4): 2.2423236
• Log P: 2.2423265
• Molar Refractivity: 65.3913 cm^3
• Polarizability: 26.484148 Å^3
• Polar Surface Area: 87.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%