1-acetyl-5-bromo-1H-indol-3-yl acetate

• ChemBase ID: 149148
• Molecular Formular: C12H10BrNO3
• Molecular Mass: 296.1167
• Monoisotopic Mass: 294.98440519
• SMILES: CC(=O)n1cc(c2c1ccc(c2)Br)OC(=O)C
• Canonical SMILES: CC(=O)Oc1cn(c2c1cc(Br)cc2)C(=O)C
• InChI: InChI=1S/C12H10BrNO3/c1-7(15)14-6-12(17-8(2)16)10-5-9(13)3-4-11(10)14/h3-6H,1-2H3
• InChIKey: XJRIDJAGAYGJCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-acetyl-5-bromo-1H-indol-3-yl acetate
• IUPAC Traditional name: 1-acetyl-5-bromoindol-3-yl acetate
• Synonyms: 3-Acetoxy-1-acetyl-5-bromoindole; 1-Acetyl-5-bromoindol-3-ol acetate; 5-Bromoindoxyl diacetate; 5-溴羟基吲哚二乙酸酯; 1-[3-(乙酰氧基)-5-溴-1H-吲哚-1-基]酮; 5-溴吲哚酚二乙酸酯

Database IDs

• CAS Number: 33588-54-4
• EC Number: 251-584-0
• MDL Number: MFCD00005799
• Beilstein Number: 236935
• PubChem SID: 162243316; 24848197
• PubChem CID: 118505

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7678305
• LogD (pH = 7.4): 1.7678305
• Log P: 1.7678305
• Molar Refractivity: 65.17 cm^3
• Polarizability: 26.490942 Å^3
• Polar Surface Area: 48.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122-125°C; 125-128 °C(lit.)

Safety Information

• German water hazard class: 3
• TSCA Listed: 否

Product Information

• Purity: 98+%; 99%
• Empirical Formula (Hill Notation): C12H10BrNO3

DETAILS

Sigma Aldrich - 135062

Packaging
500 mg in glass bottle