2-(4-bromo-2H-indazol-3-yl)acetic acid

• ChemBase ID: 274675
• Molecular Formular: C9H7BrN2O2
• Molecular Mass: 255.06808
• Monoisotopic Mass: 253.96908947
• SMILES: c1(c2c(n[nH]1)cccc2Br)CC(=O)O
• Canonical SMILES: OC(=O)Cc1[nH]nc2c1c(Br)ccc2
• InChI: InChI=1S/C9H7BrN2O2/c10-5-2-1-3-6-9(5)7(12-11-6)4-8(13)14/h1-3H,4H2,(H,11,12)(H,13,14)
• InChIKey: WYICAWXWQIJQEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromo-2H-indazol-3-yl)acetic acid
• IUPAC Traditional name: (4-bromo-2H-indazol-3-yl)acetic acid
• Synonyms: 2-(4-bromo-2H-indazol-3-yl)acetic acid

Database IDs

• MDL Number: MFCD18838947
• PubChem SID: 164330585
• PubChem CID: 54593321

CALCULATED PROPERTIES

• Acid pKa: 3.2196176
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.28318113
• LogD (pH = 7.4): -1.4633602
• Log P: 1.9792589
• Molar Refractivity: 54.6315 cm^3
• Polarizability: 21.6837 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.928

Product Information

• Purity: 95%