1H,4H,5H-pyrrolo[3,2-d]pyrimidin-4-one

• ChemBase ID: 293992
• Molecular Formular: C6H5N3O
• Molecular Mass: 135.1234
• Monoisotopic Mass: 135.0432618
• SMILES: [nH]1c2c(c(=O)nc1)[nH]cc2
• Canonical SMILES: O=c1nc[nH]c2c1[nH]cc2
• InChI: InChI=1S/C6H5N3O/c10-6-5-4(1-2-7-5)8-3-9-6/h1-3,7H,(H,8,9,10)
• InChIKey: UWMXUDUWVFWJPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,4H,5H-pyrrolo[3,2-d]pyrimidin-4-one
• IUPAC Traditional name: 1H,5H-pyrrolo[3,2-d]pyrimidin-4-one
• Synonyms: 1H-Pyrrolo[3,2-d]pyrimidin-4(5H)-one

Database IDs

• CAS Number: 5655-01-6
• MDL Number: MFCD09832196
• PubChem SID: 180679523
• PubChem CID: 446221

CALCULATED PROPERTIES

• Acid pKa: 9.242153
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.24215536
• LogD (pH = 7.4): 0.2363401
• Log P: 0.24223784
• Molar Refractivity: 37.1023 cm^3
• Polarizability: 12.942916 Å^3
• Polar Surface Area: 57.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%