4-amino-6-chloropyrimidine-5-carbonitrile

• ChemBase ID: 63593
• Molecular Formular: C5H3ClN4
• Molecular Mass: 154.55712
• Monoisotopic Mass: 154.0046238
• SMILES: c1(c(ncnc1Cl)N)C#N
• Canonical SMILES: N#Cc1c(N)ncnc1Cl
• InChI: InChI=1S/C5H3ClN4/c6-4-3(1-7)5(8)10-2-9-4/h2H,(H2,8,9,10)
• InChIKey: MAVMFCKRFRCMLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-6-chloropyrimidine-5-carbonitrile
• IUPAC Traditional name: 4-amino-6-chloropyrimidine-5-carbonitrile
• Synonyms: 4-Amino-6-chloropyrimidine-5-carbonitrile

Database IDs

• CAS Number: 60025-09-4
• MDL Number: MFCD07761812
• PubChem SID: 162029332
• PubChem CID: 12278262

CALCULATED PROPERTIES

• Acid pKa: 17.871984
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.49558383
• LogD (pH = 7.4): 0.49558505
• Log P: 0.49558508
• Molar Refractivity: 39.3239 cm^3
• Polarizability: 13.569122 Å^3
• Polar Surface Area: 75.59 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 98%