2-phenoxy-6-(pyrrolidin-2-yl)pyrazine dihydrochloride

• ChemBase ID: 62896
• Molecular Formular: C14H17Cl2N3O
• Molecular Mass: 314.21028
• Monoisotopic Mass: 313.07486754
• SMILES: n1c(C2NCCC2)cncc1Oc1ccccc1.Cl.Cl
• Canonical SMILES: C1CNC(C1)c1cncc(n1)Oc1ccccc1.Cl.Cl
• InChI: InChI=1S/C14H15N3O.2ClH/c1-2-5-11(6-3-1)18-14-10-15-9-13(17-14)12-7-4-8-16-12;;/h1-3,5-6,9-10,12,16H,4,7-8H2;2*1H
• InChIKey: MJLFGUYTSFVFTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenoxy-6-(pyrrolidin-2-yl)pyrazine dihydrochloride
• IUPAC Traditional name: 2-phenoxy-6-(pyrrolidin-2-yl)pyrazine dihydrochloride
• Synonyms: 2-Phenoxy-6-pyrrolidin-2-yl-pyrazine dihydrochloride

Database IDs

• MDL Number: MFCD21606156
• PubChem SID: 162028635
• PubChem CID: 71298888

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1484468
• LogD (pH = 7.4): 0.32210246
• Log P: 1.8902202
• Molar Refractivity: 68.3106 cm^3
• Polarizability: 27.029842 Å^3
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false