2-[(6-chloropyrazin-2-yl)(ethyl)amino]ethan-1-ol

• ChemBase ID: 48405
• Molecular Formular: C8H12ClN3O
• Molecular Mass: 201.65338
• Monoisotopic Mass: 201.0668897
• SMILES: n1c(N(CCO)CC)cncc1Cl
• Canonical SMILES: OCCN(c1cncc(n1)Cl)CC
• InChI: InChI=1S/C8H12ClN3O/c1-2-12(3-4-13)8-6-10-5-7(9)11-8/h5-6,13H,2-4H2,1H3
• InChIKey: YSDTTZHUMHFQKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6-chloropyrazin-2-yl)(ethyl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[(6-chloropyrazin-2-yl)(ethyl)amino]ethanol
• Synonyms: 2-[(6-Chloro-2-pyrazinyl)(ethyl)amino]-1-ethanol

Database IDs

• MDL Number: MFCD13561853
• PubChem SID: 162053168
• PubChem CID: 53408836

CALCULATED PROPERTIES

• Acid pKa: 15.576533
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7313279
• LogD (pH = 7.4): 0.7313301
• Log P: 0.73133016
• Molar Refractivity: 53.3933 cm^3
• Polarizability: 19.664251 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false