(4-phenoxypyrimidin-2-yl)methanamine hydrochloride

• ChemBase ID: 815488
• Molecular Formular: C11H12ClN3O
• Molecular Mass: 237.68548
• Monoisotopic Mass: 237.0668897
• SMILES: Cl.C(N)c1nc(ccn1)Oc1ccccc1
• Canonical SMILES: NCc1nccc(n1)Oc1ccccc1.Cl
• InChI: InChI=1S/C11H11N3O.ClH/c12-8-10-13-7-6-11(14-10)15-9-4-2-1-3-5-9;/h1-7H,8,12H2;1H
• InChIKey: OYIJNCVTUYIXIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1240601-00-6

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.42204404
• LogD (pH = 7.4): 1.2609265
• Log P: 1.7270966
• Molar Refractivity: 57.2607 cm^3
• Polarizability: 22.233469 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%