3-[(6-methylpyrazin-2-yl)oxy]benzoic acid

• ChemBase ID: 76004
• Molecular Formular: C12H10N2O3
• Molecular Mass: 230.2194
• Monoisotopic Mass: 230.06914219
• SMILES: O(c1cccc(c1)C(=O)O)c1nc(cnc1)C
• Canonical SMILES: Cc1cncc(n1)Oc1cccc(c1)C(=O)O
• InChI: InChI=1S/C12H10N2O3/c1-8-6-13-7-11(14-8)17-10-4-2-3-9(5-10)12(15)16/h2-7H,1H3,(H,15,16)
• InChIKey: OKPBLLHANTVVJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(6-methylpyrazin-2-yl)oxy]benzoic acid
• IUPAC Traditional name: 3-[(6-methylpyrazin-2-yl)oxy]benzoic acid
• Synonyms: 3-[(6-methylpyrazin-2-yl)oxy]benzoic acid; 3-[(6-Methylpyrazin-2-yl)oxy]benzoic acid 97%

Database IDs

• CAS Number: 906352-96-3
• MDL Number: MFCD09817520
• PubChem SID: 162040922
• PubChem CID: 24229674

CALCULATED PROPERTIES

• Acid pKa: 3.8175006
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.26379028
• LogD (pH = 7.4): -1.8327044
• Log P: 1.4215988
• Molar Refractivity: 60.1462 cm^3
• Polarizability: 22.987648 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130-134°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%