(4-chloro-5-methylpyrimidin-2-yl)methanamine hydrochloride

• ChemBase ID: 815430
• Molecular Formular: C6H9Cl2N3
• Molecular Mass: 194.06176
• Monoisotopic Mass: 193.01735266
• SMILES: Cl.C(N)c1nc(c(cn1)C)Cl
• Canonical SMILES: NCc1ncc(c(n1)Cl)C.Cl
• InChI: InChI=1S/C6H8ClN3.ClH/c1-4-3-9-5(2-8)10-6(4)7;/h3H,2,8H2,1H3;1H
• InChIKey: IUCBTSNDNTVXNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chloro-5-methylpyrimidin-2-yl)methanamine hydrochloride
• IUPAC Traditional name: (4-chloro-5-methylpyrimidin-2-yl)methanamine hydrochloride
• Synonyms: (4-chloro-5-methylpyrimidin-2-yl)methanamine hydrochloride

Database IDs

• CAS Number: 1196155-29-9

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1890895
• LogD (pH = 7.4): 0.50491863
• Log P: 1.0026244
• Molar Refractivity: 41.6137 cm^3
• Polarizability: 15.626221 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%