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

• ChemBase ID: 107904
• Molecular Formular: C10H8BrNO2
• Molecular Mass: 254.08002
• Monoisotopic Mass: 252.9738405
• SMILES: CC(=O)Oc1c[nH]c2c1cc(Br)cc2
• Canonical SMILES: CC(=O)Oc1c[nH]c2c1cc(Br)cc2
• InChI: InChI=1S/C10H8BrNO2/c1-6(13)14-10-5-12-9-3-2-7(11)4-8(9)10/h2-5,12H,1H3
• InChIKey: KFTGECHXNQBTNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1H-indol-3-yl acetate
• IUPAC Traditional name: 5-bromo-1H-indol-3-yl acetate
• Synonyms: 3-Acetoxy-5-bromoindole; O-Acetyl-5-bromoindoxyl; 5-Bromoindoxyl acetate; 5-bromo-1H-indol-3-yl acetate; O-ACETYL-5-BROMOINDOXYL; 3-乙酰氧基-5-溴吲哚; O-乙酰基-5-溴吲哚酚; 5-溴代乙酰吲哚酚

Database IDs

• CAS Number: 17357-14-1
• EC Number: 241-387-8
• MDL Number: MFCD00037933
• Beilstein Number: 168698
• PubChem SID: 24850476; 162094155; 24863290
• PubChem CID: 87075

CALCULATED PROPERTIES

• Acid pKa: 14.801812
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4480214
• LogD (pH = 7.4): 2.4480214
• Log P: 2.4480214
• Molar Refractivity: 55.8997 cm^3
• Polarizability: 22.717861 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130-132 °C; 130-132 °C(lit.)
• Hydrophobicity(logP): 2.591

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (AT); 95%; 98%
• Empirical Formula (Hill Notation): C10H8BrNO2

DETAILS

MP Biomedicals - 05205426

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 374210

Packaging
1 g in glass bottle
250 mg in glass bottle

Sigma Aldrich - 17400

Other Notes
Histochemical esterase substrate1