[4-(4-chlorophenyl)pyrimidin-2-yl]methanamine hydrochloride

• ChemBase ID: 815549
• Molecular Formular: C11H11Cl2N3
• Molecular Mass: 256.13114
• Monoisotopic Mass: 255.03300273
• SMILES: Cl.C(N)c1nc(ccn1)c1ccc(cc1)Cl
• Canonical SMILES: NCc1nccc(n1)c1ccc(cc1)Cl.Cl
• InChI: InChI=1S/C11H10ClN3.ClH/c12-9-3-1-8(2-4-9)10-5-6-14-11(7-13)15-10;/h1-6H,7,13H2;1H
• InChIKey: KDZWTDFESNNKCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1196145-75-1

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.083013356
• LogD (pH = 7.4): 1.7716905
• Log P: 2.2534852
• Molar Refractivity: 60.2754 cm^3
• Polarizability: 24.727951 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%