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

• ChemBase ID: 815546
• Molecular Formular: C8H10ClN5
• Molecular Mass: 211.6515
• Monoisotopic Mass: 211.06247303
• SMILES: Cl.C(N)c1nc(ccn1)n1cncc1
• Canonical SMILES: NCc1nccc(n1)n1cncc1.Cl
• InChI: InChI=1S/C8H9N5.ClH/c9-5-7-11-2-1-8(12-7)13-4-3-10-6-13;/h1-4,6H,5,9H2;1H
• InChIKey: LKAPXPOKCIPENX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1196147-16-6

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.727084
• LogD (pH = 7.4): -0.53949165
• Log P: -0.027021926
• Molar Refractivity: 58.9683 cm^3
• Polarizability: 18.323786 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%