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

• ChemBase ID: 49377
• Molecular Formular: C6H8ClN3O
• Molecular Mass: 173.60022
• Monoisotopic Mass: 173.03558957
• SMILES: n1c(NCCO)cncc1Cl
• Canonical SMILES: OCCNc1cncc(n1)Cl
• InChI: InChI=1S/C6H8ClN3O/c7-5-3-8-4-6(10-5)9-1-2-11/h3-4,11H,1-2H2,(H,9,10)
• InChIKey: WIGSLNQMPPNMMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562417
• PubChem SID: 162054140
• PubChem CID: 53408838

CALCULATED PROPERTIES

• Acid pKa: 15.575388
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.26074415
• LogD (pH = 7.4): -0.26074356
• Log P: -0.26074353
• Molar Refractivity: 44.4099 cm^3
• Polarizability: 16.01738 Å^3
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false