N-(4,6-dichloropyrimidin-5-yl)formamide

• ChemBase ID: 54906
• Molecular Formular: C5H3Cl2N3O
• Molecular Mass: 192.00282
• Monoisotopic Mass: 190.96531709
• SMILES: C(=O)Nc1c(ncnc1Cl)Cl
• Canonical SMILES: O=CNc1c(Cl)ncnc1Cl
• InChI: InChI=1S/C5H3Cl2N3O/c6-4-3(10-2-11)5(7)9-1-8-4/h1-2H,(H,10,11)
• InChIKey: INAVTYBULIFSLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4,6-dichloropyrimidin-5-yl)formamide
• IUPAC Traditional name: N-(4,6-dichloropyrimidin-5-yl)formamide
• Synonyms: N-(4,6-Dichloropyrimidin-5-yl)formamide

Database IDs

• CAS Number: 123240-66-4
• MDL Number: MFCD04974511
• PubChem SID: 162059669
• PubChem CID: 10932261

CALCULATED PROPERTIES

• Acid pKa: 10.778735
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8871886
• LogD (pH = 7.4): 0.8870183
• Log P: 0.8871908
• Molar Refractivity: 44.827 cm^3
• Polarizability: 15.712641 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >96%