(4-chloro-6-phenylpyrimidin-2-yl)methanamine hydrochloride

• ChemBase ID: 815480
• Molecular Formular: C11H11Cl2N3
• Molecular Mass: 256.13114
• Monoisotopic Mass: 255.03300273
• SMILES: Cl.C(N)c1nc(cc(n1)c1ccccc1)Cl
• Canonical SMILES: NCc1nc(Cl)cc(n1)c1ccccc1.Cl
• InChI: InChI=1S/C11H10ClN3.ClH/c12-10-6-9(14-11(7-13)15-10)8-4-2-1-3-5-8;/h1-6H,7,13H2;1H
• InChIKey: KZRLETKLZFODQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chloro-6-phenylpyrimidin-2-yl)methanamine hydrochloride
• IUPAC Traditional name: (4-chloro-6-phenylpyrimidin-2-yl)methanamine hydrochloride
• Synonyms: (4-chloro-6-phenylpyrimidin-2-yl)methanamine hydrochloride

Database IDs

• CAS Number: 1240600-93-4

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3967372
• LogD (pH = 7.4): 2.0799844
• Log P: 2.546885
• Molar Refractivity: 61.3367 cm^3
• Polarizability: 24.801008 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%