2-hydroxypyrimidine-5-carbonitrile

• ChemBase ID: 286900
• Molecular Formular: C5H3N3O
• Molecular Mass: 121.09682
• Monoisotopic Mass: 121.02761173
• SMILES: Oc1ncc(C#N)cn1
• Canonical SMILES: N#Cc1cnc(nc1)O
• InChI: InChI=1S/C5H3N3O/c6-1-4-2-7-5(9)8-3-4/h2-3H,(H,7,8,9)
• InChIKey: VIALDVYHGXADJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxypyrimidine-5-carbonitrile
• IUPAC Traditional name: 2-hydroxypyrimidine-5-carbonitrile
• Synonyms: 5-Cyano-2-hydroxypyrimidine

Database IDs

• CAS Number: 1753-49-7
• MDL Number: MFCD11109807
• PubChem SID: 180672431
• PubChem CID: 13114192

CALCULATED PROPERTIES

• Acid pKa: 11.529998
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.28105193
• LogD (pH = 7.4): 0.28102043
• Log P: 0.28105235
• Molar Refractivity: 30.3708 cm^3
• Polarizability: 11.04852 Å^3
• Polar Surface Area: 69.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%