5-bromo-4-chloro-1H-indol-3-yl acetate

• ChemBase ID: 102928
• Molecular Formular: C10H7BrClNO2
• Molecular Mass: 288.52508
• Monoisotopic Mass: 286.93486815
• SMILES: CC(=O)Oc1c[nH]c2c1c(Cl)c(Br)cc2
• Canonical SMILES: CC(=O)Oc1c[nH]c2c1c(Cl)c(Br)cc2
• InChI: InChI=1S/C10H7BrClNO2/c1-5(14)15-8-4-13-7-3-2-6(11)10(12)9(7)8/h2-4,13H,1H3
• InChIKey: WPWLFFMSSOAORQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-chloro-1H-indol-3-yl acetate
• IUPAC Traditional name: 5-bromo-4-chloro-1H-indol-3-yl acetate
• Synonyms: 5-BROMO-4-CHLORO-3-INDOLYL ACETATE; 5-Bromo-4-chloro-3-indolyl acetate

Database IDs

• CAS Number: 3252-36-6
• MDL Number: MFCD00037932
• PubChem SID: 162090215; 24891768
• PubChem CID: 65116

CALCULATED PROPERTIES

• Acid pKa: 14.610355
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.052066
• LogD (pH = 7.4): 3.052066
• Log P: 3.052066
• Molar Refractivity: 60.7045 cm^3
• Polarizability: 24.701015 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: 97%

DETAILS

MP Biomedicals - 02105642

Esterase histochemical substrate.

Sigma Aldrich - B4377

Caution
Decomposes in storage with development of dark blue-green color.
包装
Sealed ampule.
Substrates
A histochemical substrate for esterase.