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

• ChemBase ID: 49610
• Molecular Formular: C8H12ClN3O
• Molecular Mass: 201.65338
• Monoisotopic Mass: 201.0668897
• SMILES: n1c(NC(CO)(C)C)cncc1Cl
• Canonical SMILES: OCC(Nc1cncc(n1)Cl)(C)C
• InChI: InChI=1S/C8H12ClN3O/c1-8(2,5-13)12-7-4-10-3-6(9)11-7/h3-4,13H,5H2,1-2H3,(H,11,12)
• InChIKey: PSRYNULFXOLKLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562574
• PubChem SID: 162054373
• PubChem CID: 53408839

CALCULATED PROPERTIES

• Acid pKa: 14.760325
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4364077
• LogD (pH = 7.4): 0.43640813
• Log P: 0.43640816
• Molar Refractivity: 53.4669 cm^3
• Polarizability: 19.6646 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