5H-pyrrolo[3,2-d]pyrimidine

• ChemBase ID: 54897
• Molecular Formular: C6H5N3
• Molecular Mass: 119.124
• Monoisotopic Mass: 119.04834718
• SMILES: c1nc2c(cn1)[nH]cc2
• Canonical SMILES: c1ncc2c(n1)cc[nH]2
• InChI: InChI=1S/C6H5N3/c1-2-8-6-3-7-4-9-5(1)6/h1-4,8H
• InChIKey: KDOPAZIWBAHVJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5H-pyrrolo[3,2-d]pyrimidine
• IUPAC Traditional name: 5H-pyrrolo[3,2-d]pyrimidine
• Synonyms: 5H-Pyrrolo[3,2-d]pyrimidine

Database IDs

• CAS Number: 272-50-4
• MDL Number: MFCD09834826
• PubChem SID: 162059660
• PubChem CID: 577022

CALCULATED PROPERTIES

• Acid pKa: 13.108962
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.49269548
• LogD (pH = 7.4): 0.53379506
• Log P: 0.5343478
• Molar Refractivity: 33.4368 cm^3
• Polarizability: 13.77732 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >96%; 96%