2-aminopyrimidine-4-carbonitrile

• ChemBase ID: 51137
• Molecular Formular: C5H4N4
• Molecular Mass: 120.11206
• Monoisotopic Mass: 120.04359615
• SMILES: c1(nc(C#N)ccn1)N
• Canonical SMILES: N#Cc1ccnc(n1)N
• InChI: InChI=1S/C5H4N4/c6-3-4-1-2-8-5(7)9-4/h1-2H,(H2,7,8,9)
• InChIKey: KOTOJHBUFJPGEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-aminopyrimidine-4-carbonitrile
• IUPAC Traditional name: 2-aminopyrimidine-4-carbonitrile
• Synonyms: 2-Amino-4-cyanopyrimidine; 2-Amino-4-pyrimidinecarbonitrile

Database IDs

• CAS Number: 36314-98-4
• MDL Number: MFCD09834971
• PubChem SID: 162055900
• PubChem CID: 16726444

CALCULATED PROPERTIES

• Acid pKa: 16.068775
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.1415412
• LogD (pH = 7.4): 0.14154203
• Log P: 0.14154203
• Molar Refractivity: 32.7183 cm^3
• Polarizability: 11.547259 Å^3
• Polar Surface Area: 75.59 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 244 - 245 °C; 244-245°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 98%