2-chloro-4-methoxypyrimidine-5-carbonitrile

• ChemBase ID: 70476
• Molecular Formular: C6H4ClN3O
• Molecular Mass: 169.56846
• Monoisotopic Mass: 169.00428944
• SMILES: c1(nc(c(cn1)C#N)OC)Cl
• Canonical SMILES: COc1nc(Cl)ncc1C#N
• InChI: InChI=1S/C6H4ClN3O/c1-11-5-4(2-8)3-9-6(7)10-5/h3H,1H3
• InChIKey: YIGFAXAWUVBGGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-methoxypyrimidine-5-carbonitrile
• IUPAC Traditional name: 2-chloro-4-methoxypyrimidine-5-carbonitrile
• Synonyms: 2-Chloro-4-methoxypyrimidine-5-carbonitrile

Database IDs

• CAS Number: 1106295-93-5
• MDL Number: MFCD16250650
• PubChem SID: 162036192
• PubChem CID: 22326771

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2511683
• LogD (pH = 7.4): 1.2511683
• Log P: 1.2511683
• Molar Refractivity: 40.7192 cm^3
• Polarizability: 15.008381 Å^3
• Polar Surface Area: 58.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%