6-methoxypyridazine-3-carboxylic acid

• ChemBase ID: 86613
• Molecular Formular: C6H6N2O3
• Molecular Mass: 154.12344
• Monoisotopic Mass: 154.03784206
• SMILES: n1nc(ccc1OC)C(=O)O
• Canonical SMILES: COc1ccc(nn1)C(=O)O
• InChI: InChI=1S/C6H6N2O3/c1-11-5-3-2-4(6(9)10)7-8-5/h2-3H,1H3,(H,9,10)
• InChIKey: SMBBNQVBFDIQMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxypyridazine-3-carboxylic acid
• IUPAC Traditional name: 6-methoxypyridazine-3-carboxylic acid
• Synonyms: 3-Carboxy-6-methoxypyridazine; 6-Methoxypyridazine-3-carboxylic acid

Database IDs

• CAS Number: 56434-28-7
• MDL Number: MFCD09800587
• PubChem SID: 162073729
• PubChem CID: 12214461

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): -1.689331
• LogD (pH = 7.4): -3.104406
• Log P: 0.25602293
• Molar Refractivity: 37.4253 cm^3
• Polarizability: 13.546858 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.5523555
• H Acceptors: 5

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Partition Coefficient: 0.911
• Hydrophobicity(logP): 0.31

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold

Product Information

• Purity: 95%; 95+%; 98%