4-{[4-(hydroxymethyl)pyrimidin-2-yl]amino}benzonitrile

• ChemBase ID: 71419
• Molecular Formular: C12H10N4O
• Molecular Mass: 226.234
• Monoisotopic Mass: 226.08546096
• SMILES: c1(nc(ccn1)CO)Nc1ccc(C#N)cc1
• Canonical SMILES: OCc1ccnc(n1)Nc1ccc(cc1)C#N
• InChI: InChI=1S/C12H10N4O/c13-7-9-1-3-10(4-2-9)15-12-14-6-5-11(8-17)16-12/h1-6,17H,8H2,(H,14,15,16)
• InChIKey: LYLDLIOGKMDLLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(hydroxymethyl)pyrimidin-2-yl]amino}benzonitrile
• IUPAC Traditional name: 4-{[4-(hydroxymethyl)pyrimidin-2-yl]amino}benzonitrile
• Synonyms: 4-{[4-(Hydroxymethyl)pyrimidin-2-yl]amino}benzonitrile

Database IDs

• MDL Number: MFCD22383942
• PubChem SID: 162037009
• PubChem CID: 71299231

CALCULATED PROPERTIES

• Acid pKa: 12.670978
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3385495
• LogD (pH = 7.4): 1.3386618
• Log P: 1.3386656
• Molar Refractivity: 63.1698 cm^3
• Polarizability: 23.55978 Å^3
• Polar Surface Area: 81.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174 °C; 172-174°C

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: >97%; 97%