(4,6-dichloropyrimidin-2-yl)methanamine hydrochloride

• ChemBase ID: 815426
• Molecular Formular: C5H6Cl3N3
• Molecular Mass: 214.48024
• Monoisotopic Mass: 212.96273025
• SMILES: Cl.C(N)c1nc(cc(n1)Cl)Cl
• Canonical SMILES: NCc1nc(Cl)cc(n1)Cl.Cl
• InChI: InChI=1S/C5H5Cl2N3.ClH/c6-3-1-4(7)10-5(2-8)9-3;/h1H,2,8H2;1H
• InChIKey: UDKPMTFVPVBFDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4,6-dichloropyrimidin-2-yl)methanamine hydrochloride
• IUPAC Traditional name: (4,6-dichloropyrimidin-2-yl)methanamine hydrochloride
• Synonyms: (4,6-dichloropyrimidin-2-yl)methanamine hydrochloride

Database IDs

• CAS Number: 1196152-29-0

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7735013
• LogD (pH = 7.4): 0.9051781
• Log P: 1.3604053
• Molar Refractivity: 42.4386 cm^3
• Polarizability: 15.88006 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%