(3,6-dimethoxypyridazin-4-yl)boronic acid

• ChemBase ID: 88446
• Molecular Formular: C6H9BN2O4
• Molecular Mass: 183.95766
• Monoisotopic Mass: 184.06553718
• SMILES: n1c(cc(c(n1)OC)B(O)O)OC
• Canonical SMILES: COc1nnc(c(c1)B(O)O)OC
• InChI: InChI=1S/C6H9BN2O4/c1-12-5-3-4(7(10)11)6(13-2)9-8-5/h3,10-11H,1-2H3
• InChIKey: ZMMDVCDFKFTXIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,6-dimethoxypyridazin-4-yl)boronic acid
• IUPAC Traditional name: 3,6-dimethoxypyridazin-4-ylboronic acid
• Synonyms: 4-Borono-3,6-dimethoxypyridazine; 3,6-Dimethoxypyridazine-4-boronic acid

Database IDs

• CAS Number: 1015480-87-1
• PubChem SID: 162075402
• PubChem CID: 46739292

CALCULATED PROPERTIES

• Polarizability: 16.91618 Å^3
• Polar Surface Area: 84.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 7.7535872
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.113202326
• LogD (pH = 7.4): -0.2695433
• Log P: -0.1108
• Molar Refractivity: 41.8633 cm^3

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold/Store under Argon