2-(2-aminopyrimidin-5-yl)benzaldehyde

• ChemBase ID: 66444
• Molecular Formular: C11H9N3O
• Molecular Mass: 199.20866
• Monoisotopic Mass: 199.07456192
• SMILES: C(=O)c1c(cccc1)c1cnc(nc1)N
• Canonical SMILES: O=Cc1ccccc1c1cnc(nc1)N
• InChI: InChI=1S/C11H9N3O/c12-11-13-5-9(6-14-11)10-4-2-1-3-8(10)7-15/h1-7H,(H2,12,13,14)
• InChIKey: YWJYEVPDHFSBMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminopyrimidin-5-yl)benzaldehyde
• IUPAC Traditional name: 2-(2-aminopyrimidin-5-yl)benzaldehyde
• Synonyms: 2-(2-Aminopyrimidin-5-yl)benzaldehyde

Database IDs

• CAS Number: 914349-52-3
• MDL Number: MFCD05864832
• PubChem SID: 162032182
• PubChem CID: 45036854

CALCULATED PROPERTIES

• Acid pKa: 16.60152
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2577167
• LogD (pH = 7.4): 1.259303
• Log P: 1.2593232
• Molar Refractivity: 59.0889 cm^3
• Polarizability: 22.531132 Å^3
• Polar Surface Area: 68.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%