[2-(pyrazin-2-yloxy)phenyl]methanamine dihydrochloride

• ChemBase ID: 76342
• Molecular Formular: C11H13Cl2N3O
• Molecular Mass: 274.14642
• Monoisotopic Mass: 273.04356741
• SMILES: O(c1c(cccc1)CN)c1cnccn1.Cl.Cl
• Canonical SMILES: NCc1ccccc1Oc1cnccn1.Cl.Cl
• InChI: InChI=1S/C11H11N3O.2ClH/c12-7-9-3-1-2-4-10(9)15-11-8-13-5-6-14-11;;/h1-6,8H,7,12H2;2*1H
• InChIKey: KWKHKINQUCHJTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08445582
• PubChem SID: 162041248
• PubChem CID: 17998864

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1726885
• LogD (pH = 7.4): -0.93954486
• Log P: 0.7584141
• Molar Refractivity: 56.7719 cm^3
• Polarizability: 22.230469 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive