4,6-dichloro-N-methylpyrimidin-2-amine

• ChemBase ID: 65755
• Molecular Formular: C5H5Cl2N3
• Molecular Mass: 178.0193
• Monoisotopic Mass: 176.98605254
• SMILES: c1(nc(nc(c1)Cl)NC)Cl
• Canonical SMILES: CNc1nc(Cl)cc(n1)Cl
• InChI: InChI=1S/C5H5Cl2N3/c1-8-5-9-3(6)2-4(7)10-5/h2H,1H3,(H,8,9,10)
• InChIKey: UBGCYDBGKBKRCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-N-methylpyrimidin-2-amine
• IUPAC Traditional name: 4,6-dichloro-N-methylpyrimidin-2-amine
• Synonyms: 4,6-Dichloro-N-methylpyrimidin-2-amine

Database IDs

• CAS Number: 10397-15-6
• MDL Number: MFCD02091109
• PubChem SID: 162031494
• PubChem CID: 259880

CALCULATED PROPERTIES

• Acid pKa: 15.742716
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8497376
• LogD (pH = 7.4): 1.8497432
• Log P: 1.8497434
• Molar Refractivity: 44.5943 cm^3
• Polarizability: 15.526484 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 296°C
• Density: 1.492
• Refractive Index: 1.619

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%