2-(4-chloro-6-methylpyrimidin-2-yl)ethan-1-amine

• ChemBase ID: 803846
• Molecular Formular: C7H10ClN3
• Molecular Mass: 171.6274
• Monoisotopic Mass: 171.05632502
• SMILES: C(Cc1nc(cc(n1)C)Cl)N
• Canonical SMILES: NCCc1nc(C)cc(n1)Cl
• InChI: InChI=1S/C7H10ClN3/c1-5-4-6(8)11-7(10-5)2-3-9/h4H,2-3,9H2,1H3
• InChIKey: MTBDUQUFOGIPTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-6-methylpyrimidin-2-yl)ethan-1-amine
• IUPAC Traditional name: 2-(4-chloro-6-methylpyrimidin-2-yl)ethanamine
• Synonyms: 2-(4-CHLORO-6-METHYLPYRIMIDIN-2-YL)ETHAN-1-AMINE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2361612
• LogD (pH = 7.4): -1.0775323
• Log P: 0.8943257
• Molar Refractivity: 45.8634 cm^3
• Polarizability: 17.384665 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%