1-(6-chloropyrazin-2-yl)piperidin-4-ol

• ChemBase ID: 48414
• Molecular Formular: C9H12ClN3O
• Molecular Mass: 213.66408
• Monoisotopic Mass: 213.0668897
• SMILES: n1c(N2CCC(CC2)O)cncc1Cl
• Canonical SMILES: OC1CCN(CC1)c1cncc(n1)Cl
• InChI: InChI=1S/C9H12ClN3O/c10-8-5-11-6-9(12-8)13-3-1-7(14)2-4-13/h5-7,14H,1-4H2
• InChIKey: ADCXGHYHTDDCEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-chloropyrazin-2-yl)piperidin-4-ol
• IUPAC Traditional name: 1-(6-chloropyrazin-2-yl)piperidin-4-ol
• Synonyms: 1-(6-Chloro-2-pyrazinyl)-4-piperidinol

Database IDs

• MDL Number: MFCD09878941
• PubChem SID: 162053177
• PubChem CID: 53408185

CALCULATED PROPERTIES

• Acid pKa: 15.177713
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.38268152
• LogD (pH = 7.4): 0.38268375
• Log P: 0.38268378
• Molar Refractivity: 56.0767 cm^3
• Polarizability: 20.780588 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false