2-(pyrrolidin-3-yl)pyrazine trihydrochloride

• ChemBase ID: 76322
• Molecular Formular: C8H14Cl3N3
• Molecular Mass: 258.57586
• Monoisotopic Mass: 257.0253305
• SMILES: n1c(cncc1)C1CNCC1.Cl.Cl.Cl
• Canonical SMILES: C1NCC(C1)c1cnccn1.Cl.Cl.Cl
• InChI: InChI=1S/C8H11N3.3ClH/c1-2-9-5-7(1)8-6-10-3-4-11-8;;;/h3-4,6-7,9H,1-2,5H2;3*1H
• InChIKey: WRLKOYWXWDKNSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidin-3-yl)pyrazine trihydrochloride
• IUPAC Traditional name: 2-(pyrrolidin-3-yl)pyrazine trihydrochloride
• Synonyms: 2-(Pyrrolidin-3-yl)pyrazine trihydrochloride

Database IDs

• MDL Number: MFCD03840080
• PubChem SID: 162041228
• PubChem CID: 17749758

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.7501082
• LogD (pH = 7.4): -3.3732083
• Log P: -0.51581216
• Molar Refractivity: 42.0123 cm^3
• Polarizability: 16.618683 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant