4-aminopyrimidine-5-carbaldehyde

• ChemBase ID: 297373
• Molecular Formular: C5H5N3O
• Molecular Mass: 123.1127
• Monoisotopic Mass: 123.0432618
• SMILES: c1c(c(ncn1)N)C=O
• Canonical SMILES: O=Cc1cncnc1N
• InChI: InChI=1S/C5H5N3O/c6-5-4(2-9)1-7-3-8-5/h1-3H,(H2,6,7,8)
• InChIKey: PDZKNPQAPGGAFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-aminopyrimidine-5-carbaldehyde
• IUPAC Traditional name: 4-aminopyrimidine-5-carbaldehyde
• Synonyms: 4-Aminopyrimidine-5-carboxaldehyde; 4-AMINO-5-PYRIMIDINECARBOXALDEHYDE

Database IDs

• CAS Number: 16357-83-8
• MDL Number: MFCD09991893
• PubChem SID: 180682904
• PubChem CID: 11228787

CALCULATED PROPERTIES

• Acid pKa: 18.747896
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.14099261
• LogD (pH = 7.4): 0.17728503
• Log P: 0.17776938
• Molar Refractivity: 34.3202 cm^3
• Polarizability: 11.622394 Å^3
• Polar Surface Area: 68.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202-207°C

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%