2-(azetidin-3-yloxy)-6-chloropyrazine hydrochloride

• ChemBase ID: 46103
• Molecular Formular: C7H9Cl2N3O
• Molecular Mass: 222.07186
• Monoisotopic Mass: 221.01226728
• SMILES: n1c(OC2CNC2)cncc1Cl.Cl
• Canonical SMILES: Clc1cncc(n1)OC1CNC1.Cl
• InChI: InChI=1S/C7H8ClN3O.ClH/c8-6-3-10-4-7(11-6)12-5-1-9-2-5;/h3-5,9H,1-2H2;1H
• InChIKey: QZSRRZCVSXCLCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azetidin-3-yloxy)-6-chloropyrazine hydrochloride
• IUPAC Traditional name: 2-(azetidin-3-yloxy)-6-chloropyrazine hydrochloride
• Synonyms: 2-(3-Azetidinyloxy)-6-chloropyrazine hydrochloride

Database IDs

• MDL Number: MFCD19442200
• PubChem SID: 162050866
• PubChem CID: 56773404

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4318502
• LogD (pH = 7.4): -0.7386794
• Log P: 0.3227478
• Molar Refractivity: 44.8126 cm^3
• Polarizability: 17.555216 Å^3
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false