3,5-dibromo-1H-indole-2-carboxylic acid

• ChemBase ID: 44480
• Molecular Formular: C9H5Br2NO2
• Molecular Mass: 318.9495
• Monoisotopic Mass: 316.86870241
• SMILES: c1(c(c2c([nH]1)ccc(c2)Br)Br)C(=O)O
• Canonical SMILES: Brc1ccc2c(c1)c(Br)c([nH]2)C(=O)O
• InChI: InChI=1S/C9H5Br2NO2/c10-4-1-2-6-5(3-4)7(11)8(12-6)9(13)14/h1-3,12H,(H,13,14)
• InChIKey: ATMGPBPNXBMNBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dibromo-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 3,5-dibromo-1H-indole-2-carboxylic acid
• Synonyms: 3,5-Dibromo-1H-indole-2-carboxylic acid

Database IDs

• CAS Number: 98591-49-2
• MDL Number: MFCD09027182
• PubChem SID: 162049243
• PubChem CID: 18526266

CALCULATED PROPERTIES

• Acid pKa: 3.499639
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.195077
• LogD (pH = 7.4): -0.18835765
• Log P: 3.187097
• Molar Refractivity: 59.5238 cm^3
• Polarizability: 23.70654 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230 (dec) °C; 230°C(dec)

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%