5-(2-cyclohexyl-5-methylphenoxy)pyrazine-2-carboxylic acid

• ChemBase ID: 71712
• Molecular Formular: C18H20N2O3
• Molecular Mass: 312.363
• Monoisotopic Mass: 312.14739251
• SMILES: c1(c(ccc(c1)C)C1CCCCC1)Oc1ncc(nc1)C(=O)O
• Canonical SMILES: Cc1ccc(c(c1)Oc1cnc(cn1)C(=O)O)C1CCCCC1
• InChI: InChI=1S/C18H20N2O3/c1-12-7-8-14(13-5-3-2-4-6-13)16(9-12)23-17-11-19-15(10-20-17)18(21)22/h7-11,13H,2-6H2,1H3,(H,21,22)
• InChIKey: QRCNDJLNNRYICN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-cyclohexyl-5-methylphenoxy)pyrazine-2-carboxylic acid
• IUPAC Traditional name: 5-(2-cyclohexyl-5-methylphenoxy)pyrazine-2-carboxylic acid
• Synonyms: 5-(2-Cyclohexyl-5-methylphenoxy)-pyrazine-2-carboxylic acid

Database IDs

• PubChem SID: 162103686
• PubChem CID: 56763757

CALCULATED PROPERTIES

• Acid pKa: 3.5738468
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3836825
• LogD (pH = 7.4): 0.95242244
• Log P: 4.3044896
• Molar Refractivity: 86.4155 cm^3
• Polarizability: 33.216484 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT