2-benzyl-6-(pyrrolidin-2-yl)pyrazine hydrochloride

• ChemBase ID: 62816
• Molecular Formular: C15H18ClN3
• Molecular Mass: 275.77652
• Monoisotopic Mass: 275.11892527
• SMILES: n1c(C2NCCC2)cncc1Cc1ccccc1.Cl
• Canonical SMILES: C1CNC(C1)c1cncc(n1)Cc1ccccc1.Cl
• InChI: InChI=1S/C15H17N3.ClH/c1-2-5-12(6-3-1)9-13-10-16-11-15(18-13)14-7-4-8-17-14;/h1-3,5-6,10-11,14,17H,4,7-9H2;1H
• InChIKey: RUTNMOXCTFMBRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-6-(pyrrolidin-2-yl)pyrazine hydrochloride
• IUPAC Traditional name: 2-benzyl-6-(pyrrolidin-2-yl)pyrazine hydrochloride
• Synonyms: 2-Benzyl-6-pyrrolidin-2-yl-pyrazine hydrochloride

Database IDs

• MDL Number: MFCD21606089
• PubChem SID: 162028555
• PubChem CID: 71298823

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3136499
• LogD (pH = 7.4): 0.093510374
• Log P: 1.7611854
• Molar Refractivity: 71.0697 cm^3
• Polarizability: 28.075253 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false