2-(4-chloro-5-methylpyrimidin-2-yl)ethan-1-amine hydrochloride

• ChemBase ID: 815519
• Molecular Formular: C7H11Cl2N3
• Molecular Mass: 208.08834
• Monoisotopic Mass: 207.03300273
• SMILES: Cl.C(Cc1nc(c(cn1)C)Cl)N
• Canonical SMILES: NCCc1ncc(c(n1)Cl)C.Cl
• InChI: InChI=1S/C7H10ClN3.ClH/c1-5-4-10-6(2-3-9)11-7(5)8;/h4H,2-3,9H2,1H3;1H
• InChIKey: YPURNBNJTPLWDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-5-methylpyrimidin-2-yl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(4-chloro-5-methylpyrimidin-2-yl)ethanamine hydrochloride
• Synonyms: 2-(4-chloro-5-methylpyrimidin-2-yl)ethanamine hydrochloride

Database IDs

• CAS Number: 1196145-57-9

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9415438
• LogD (pH = 7.4): -0.80329114
• Log P: 1.1934047
• Molar Refractivity: 46.3131 cm^3
• Polarizability: 17.385416 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%