3-bromo-1H-indazole-5-carboxylic acid

• ChemBase ID: 142700
• Molecular Formular: C8H5BrN2O2
• Molecular Mass: 241.0415
• Monoisotopic Mass: 239.95343941
• SMILES: c1cc2c(cc1C(=O)O)c(n[nH]2)Br
• Canonical SMILES: OC(=O)c1cc2c(Br)n[nH]c2cc1
• InChI: InChI=1S/C8H5BrN2O2/c9-7-5-3-4(8(12)13)1-2-6(5)10-11-7/h1-3H,(H,10,11)(H,12,13)
• InChIKey: RWQMEUDBXGKAER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1H-indazole-5-carboxylic acid
• IUPAC Traditional name: 3-bromo-1H-indazole-5-carboxylic acid
• Synonyms: 3-Bromo-1H-indazole-5-carboxylic acid; 3-溴-1H-吲唑-5-羧酸

Database IDs

• CAS Number: 885521-49-3
• MDL Number: MFCD07781587
• PubChem SID: 162236926
• PubChem CID: 24728202

CALCULATED PROPERTIES

• Acid pKa: 3.9365466
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.35766545
• LogD (pH = 7.4): -1.2661678
• Log P: 1.9281652
• Molar Refractivity: 51.7943 cm^3
• Polarizability: 19.904089 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C

Safety Information

• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H5BrN2O2

DETAILS

Sigma Aldrich - 708097

Packaging
1 g in glass bottle
250 mg in glass bottle