2-chloro-6-(piperidin-4-yloxy)pyrazine hydrochloride

• ChemBase ID: 47392
• Molecular Formular: C9H13Cl2N3O
• Molecular Mass: 250.12502
• Monoisotopic Mass: 249.04356741
• SMILES: n1c(OC2CCNCC2)cncc1Cl.Cl
• Canonical SMILES: Clc1cncc(n1)OC1CCNCC1.Cl
• InChI: InChI=1S/C9H12ClN3O.ClH/c10-8-5-12-6-9(13-8)14-7-1-3-11-4-2-7;/h5-7,11H,1-4H2;1H
• InChIKey: ZXMWHGVAOKKOMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-(piperidin-4-yloxy)pyrazine hydrochloride
• IUPAC Traditional name: 2-chloro-6-(piperidin-4-yloxy)pyrazine hydrochloride
• Synonyms: 6-Chloro-2-pyrazinyl 4-piperidinyl ether hydrochloride

Database IDs

• MDL Number: MFCD13561256
• PubChem SID: 162052155
• PubChem CID: 56831267

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.764725
• LogD (pH = 7.4): -1.9203371
• Log P: 0.44266728
• Molar Refractivity: 54.5434 cm^3
• Polarizability: 21.211033 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