(1,4-dimethyl-1H-indazol-5-yl)boronic acid

• ChemBase ID: 88219
• Molecular Formular: C9H11BN2O2
• Molecular Mass: 190.00684
• Monoisotopic Mass: 190.091358
• SMILES: n1(ncc2c(c(ccc12)B(O)O)C)C
• Canonical SMILES: OB(c1ccc2c(c1C)cnn2C)O
• InChI: InChI=1S/C9H11BN2O2/c1-6-7-5-11-12(2)9(7)4-3-8(6)10(13)14/h3-5,13-14H,1-2H3
• InChIKey: ATHVOUQWKYPARY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,4-dimethyl-1H-indazol-5-yl)boronic acid
• IUPAC Traditional name: (1,4-dimethylindazol-5-yl)boronic acid
• Synonyms: 5-Borono-1,4-dimethyl-1H-indazole; 1,4-Dimethyl-1H-indazole-5-boronic acid

Database IDs

• MDL Number: MFCD12028655
• PubChem SID: 162075221
• PubChem CID: 44119491

CALCULATED PROPERTIES

• Acid pKa: 8.711393
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.475223
• LogD (pH = 7.4): 1.4549084
• Log P: 1.4755
• Molar Refractivity: 60.8758 cm^3
• Polarizability: 21.37348 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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