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

• ChemBase ID: 88214
• Molecular Formular: C9H11BN2O2
• Molecular Mass: 190.00684
• Monoisotopic Mass: 190.091358
• SMILES: n1(c2ccc(c(c2cn1)B(O)O)C)C
• Canonical SMILES: OB(c1c(C)ccc2c1cnn2C)O
• InChI: InChI=1S/C9H11BN2O2/c1-6-3-4-8-7(5-11-12(8)2)9(6)10(13)14/h3-5,13-14H,1-2H3
• InChIKey: HXZJNUVDIOSKNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12028651
• PubChem SID: 162075218
• PubChem CID: 44119487

CALCULATED PROPERTIES

• Acid pKa: 8.513823
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4750768
• LogD (pH = 7.4): 1.4434723
• Log P: 1.4755
• Molar Refractivity: 60.8758 cm^3
• Polarizability: 21.3796 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