[4-(1H-pyrazol-1-yl)pyrimidin-2-yl]methanamine hydrochloride

• ChemBase ID: 815547
• Molecular Formular: C8H10ClN5
• Molecular Mass: 211.6515
• Monoisotopic Mass: 211.06247303
• SMILES: Cl.C(N)c1nc(ccn1)n1nccc1
• Canonical SMILES: NCc1nccc(n1)n1cccn1.Cl
• InChI: InChI=1S/C8H9N5.ClH/c9-6-7-10-4-2-8(12-7)13-5-1-3-11-13;/h1-5H,6,9H2;1H
• InChIKey: KGZGHOLXMUANKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(1H-pyrazol-1-yl)pyrimidin-2-yl]methanamine hydrochloride
• IUPAC Traditional name: [4-(pyrazol-1-yl)pyrimidin-2-yl]methanamine hydrochloride
• Synonyms: (4-(1H-pyrazol-1-yl)pyrimidin-2-yl)methanamine hydrochloride

Database IDs

• CAS Number: 1196146-09-4

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.905218
• LogD (pH = 7.4): -0.21630076
• Log P: 0.26590747
• Molar Refractivity: 49.3816 cm^3
• Polarizability: 18.317213 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%