6-chloro-4-N-propylpyrimidine-4,5-diamine

• ChemBase ID: 67165
• Molecular Formular: C7H11ClN4
• Molecular Mass: 186.64204
• Monoisotopic Mass: 186.06722405
• SMILES: c1nc(c(c(n1)Cl)N)NCCC
• Canonical SMILES: CCCNc1ncnc(c1N)Cl
• InChI: InChI=1S/C7H11ClN4/c1-2-3-10-7-5(9)6(8)11-4-12-7/h4H,2-3,9H2,1H3,(H,10,11,12)
• InChIKey: GYPKKOOUKYMZRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-N-propylpyrimidine-4,5-diamine
• IUPAC Traditional name: 6-chloro-4-N-propylpyrimidine-4,5-diamine
• Synonyms: 6-Chloro-N'4'-propyl-pyrimidine-4,5-diamine; 6-Chloro-N4-propyl-4,5-pyrimidinediamine

Database IDs

• CAS Number: 195252-56-3
• MDL Number: MFCD07440144
• PubChem SID: 162032901
• PubChem CID: 7147165

CALCULATED PROPERTIES

• Acid pKa: 19.828606
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9899511
• LogD (pH = 7.4): 0.9915766
• Log P: 0.99159735
• Molar Refractivity: 53.0687 cm^3
• Polarizability: 18.32347 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.858

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%