2-chloro-6-(piperidin-3-yloxy)pyrazine hydrochloride

• ChemBase ID: 47391
• Molecular Formular: C9H13Cl2N3O
• Molecular Mass: 250.12502
• Monoisotopic Mass: 249.04356741
• SMILES: n1c(OC2CNCCC2)cncc1Cl.Cl
• Canonical SMILES: Clc1cncc(n1)OC1CCCNC1.Cl
• InChI: InChI=1S/C9H12ClN3O.ClH/c10-8-5-12-6-9(13-8)14-7-2-1-3-11-4-7;/h5-7,11H,1-4H2;1H
• InChIKey: QGXGESUNMRBWAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-(piperidin-3-yloxy)pyrazine hydrochloride
• IUPAC Traditional name: 2-chloro-6-(piperidin-3-yloxy)pyrazine hydrochloride
• Synonyms: 6-Chloro-2-pyrazinyl 3-piperidinyl ether hydrochloride

Database IDs

• MDL Number: MFCD13561255
• PubChem SID: 162052154
• PubChem CID: 56831265

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2415555
• LogD (pH = 7.4): -1.0111371
• Log P: 0.9000702
• Molar Refractivity: 54.3226 cm^3
• Polarizability: 21.211 Å^3
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false