2-(phenylamino)pyrimidine-5-carbaldehyde

• ChemBase ID: 87382
• Molecular Formular: C11H9N3O
• Molecular Mass: 199.20866
• Monoisotopic Mass: 199.07456192
• SMILES: n1c(ncc(c1)C=O)Nc1ccccc1
• Canonical SMILES: O=Cc1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C11H9N3O/c15-8-9-6-12-11(13-7-9)14-10-4-2-1-3-5-10/h1-8H,(H,12,13,14)
• InChIKey: QNFHXIZSGIGYOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(phenylamino)pyrimidine-5-carbaldehyde
• IUPAC Traditional name: 2-(phenylamino)pyrimidine-5-carbaldehyde
• Synonyms: 2-anilinopyrimidine-5-carbaldehyde; 2-Anilinopyrimidine-5-carboxaldehyde; 2-(Phenylamino)pyrimidine-5-carboxaldehyde 97%

Database IDs

• CAS Number: 108002-87-5; 1080028-75-6
• MDL Number: MFCD11519794
• PubChem SID: 162074485
• PubChem CID: 33589542

CALCULATED PROPERTIES

• Acid pKa: 12.755774
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8809392
• LogD (pH = 7.4): 1.8809476
• Log P: 1.8809496
• Molar Refractivity: 57.7385 cm^3
• Polarizability: 21.166504 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183.5-186°C

Safety Information

• Storage Warning: Toxic/Harmful/Irritant/Store under Argon

Product Information

• Purity: 97%