5H,6H-furo[2,3-d]pyrimidin-2-amine

• ChemBase ID: 56276
• Molecular Formular: C6H7N3O
• Molecular Mass: 137.13928
• Monoisotopic Mass: 137.05891186
• SMILES: c1nc(nc2c1CCO2)N
• Canonical SMILES: Nc1ncc2c(n1)OCC2
• InChI: InChI=1S/C6H7N3O/c7-6-8-3-4-1-2-10-5(4)9-6/h3H,1-2H2,(H2,7,8,9)
• InChIKey: GKTQSMMWWKODFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5H,6H-furo[2,3-d]pyrimidin-2-amine
• IUPAC Traditional name: 5H,6H-furo[2,3-d]pyrimidin-2-amine
• Synonyms: 5,6-Dihydrofuro[2,3-d]pyrimidin-2-amine; 5,6-Dihydrofuro[2,3-d]pyrimidin-2-amine

Database IDs

• CAS Number: 88513-35-3
• MDL Number: MFCD12197763
• PubChem SID: 162061039
• PubChem CID: 19690783

CALCULATED PROPERTIES

• Acid pKa: 16.765789
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.32143474
• LogD (pH = 7.4): 0.3755317
• Log P: 0.3762703
• Molar Refractivity: 37.455 cm^3
• Polarizability: 13.2762785 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C6H7N3O

DETAILS

Sigma Aldrich - CBR00170

Other Notes
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Legal Information
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