[4-(pyrazin-2-yloxy)phenyl]methanamine hydrochloride

• ChemBase ID: 76344
• Molecular Formular: C11H12ClN3O
• Molecular Mass: 237.68548
• Monoisotopic Mass: 237.0668897
• SMILES: n1c(cncc1)Oc1ccc(cc1)CN.Cl
• Canonical SMILES: NCc1ccc(cc1)Oc1nccnc1.Cl
• InChI: InChI=1S/C11H11N3O.ClH/c12-7-9-1-3-10(4-2-9)15-11-8-13-5-6-14-11;/h1-6,8H,7,12H2;1H
• InChIKey: CEJCKEVEIICYPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(pyrazin-2-yloxy)phenyl]methanamine hydrochloride
• IUPAC Traditional name: [4-(pyrazin-2-yloxy)phenyl]methanamine hydrochloride
• Synonyms: 4-(Pyrazin-2-yloxy)-benzylamine hydrochloride

Database IDs

• MDL Number: MFCD03840153
• PubChem SID: 162041250
• PubChem CID: 17749860

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.226119
• LogD (pH = 7.4): -1.2609302
• Log P: 0.7584141
• Molar Refractivity: 56.7719 cm^3
• Polarizability: 22.230255 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true