2-aminopyrimidine-5-carbaldehyde hydrate

• ChemBase ID: 293089
• Molecular Formular: C5H7N3O2
• Molecular Mass: 141.12798
• Monoisotopic Mass: 141.05382648
• SMILES: O=Cc1cnc(N)nc1.O
• Canonical SMILES: O=Cc1cnc(nc1)N.O
• InChI: InChI=1S/C5H5N3O.H2O/c6-5-7-1-4(3-9)2-8-5;/h1-3H,(H2,6,7,8);1H2
• InChIKey: PHVPVNJOQMPONA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-aminopyrimidine-5-carbaldehyde hydrate
• IUPAC Traditional name: 2-aminopyrimidine-5-carbaldehyde hydrate
• Synonyms: 2-Aminopyrimidine-5-carbaldehyde hydrate

Database IDs

• PubChem SID: 180678620
• PubChem CID: 71464028

CALCULATED PROPERTIES

• Acid pKa: 15.77306
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.38817346
• LogD (pH = 7.4): -0.38790554
• Log P: -0.38790214
• Molar Refractivity: 33.9527 cm^3
• Polarizability: 11.625025 Å^3
• Polar Surface Area: 68.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%