6-chloro-4-N-(prop-2-en-1-yl)pyrimidine-4,5-diamine

• ChemBase ID: 114805
• Molecular Formular: C7H9ClN4
• Molecular Mass: 184.62616
• Monoisotopic Mass: 184.05157399
• SMILES: c1(c(ncnc1Cl)NCC=C)N
• Canonical SMILES: Nc1c(NCC=C)ncnc1Cl
• InChI: InChI=1S/C7H9ClN4/c1-2-3-10-7-5(9)6(8)11-4-12-7/h2,4H,1,3,9H2,(H,10,11,12)
• InChIKey: FTBSVFRUGUXZEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-N-(prop-2-en-1-yl)pyrimidine-4,5-diamine
• IUPAC Traditional name: 6-chloro-4-N-(prop-2-en-1-yl)pyrimidine-4,5-diamine
• Synonyms: N'4'-Allyl-6-chloro-pyrimidine-4,5-diamine

Database IDs

• CAS Number: 181304-94-9
• MDL Number: MFCD07440147
• PubChem SID: 162099689
• PubChem CID: 253370

CALCULATED PROPERTIES

• Acid pKa: 19.52196
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8420159
• LogD (pH = 7.4): 0.84349793
• Log P: 0.8435168
• Molar Refractivity: 52.9588 cm^3
• Polarizability: 18.074894 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.565

Product Information

• Purity: 95+%