(4-phenylpyrimidin-2-yl)methanamine hydrochloride

• ChemBase ID: 815489
• Molecular Formular: C11H12ClN3
• Molecular Mass: 221.68608
• Monoisotopic Mass: 221.07197508
• SMILES: Cl.C(N)c1nc(ccn1)c1ccccc1
• Canonical SMILES: NCc1nccc(n1)c1ccccc1.Cl
• InChI: InChI=1S/C11H11N3.ClH/c12-8-11-13-7-6-10(14-11)9-4-2-1-3-5-9;/h1-7H,8,12H2;1H
• InChIKey: AKYNHJPHKIMIJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-phenylpyrimidin-2-yl)methanamine hydrochloride
• IUPAC Traditional name: (4-phenylpyrimidin-2-yl)methanamine hydrochloride
• Synonyms: (4-phenylpyrimidin-2-yl)methanamine hydrochloride

Database IDs

• CAS Number: 1196147-12-2

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.48116943
• LogD (pH = 7.4): 1.2075063
• Log P: 1.6892971
• Molar Refractivity: 55.4706 cm^3
• Polarizability: 22.93351 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%