5-bromo-6-chloro-1H-indol-3-yl octanoate

• ChemBase ID: 154264
• Molecular Formular: C16H19BrClNO2
• Molecular Mass: 372.68456
• Monoisotopic Mass: 371.02876853
• SMILES: CCCCCCCC(=O)Oc1c[nH]c2c1cc(c(c2)Cl)Br
• Canonical SMILES: CCCCCCCC(=O)Oc1c[nH]c2c1cc(Br)c(c2)Cl
• InChI: InChI=1S/C16H19BrClNO2/c1-2-3-4-5-6-7-16(20)21-15-10-19-14-9-13(18)12(17)8-11(14)15/h8-10,19H,2-7H2,1H3
• InChIKey: HODNRFUPDHGKHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-6-chloro-1H-indol-3-yl octanoate
• IUPAC Traditional name: 5-bromo-6-chloro-1H-indol-3-yl octanoate
• Synonyms: Magenta-caprylate; 5-Bromo-6-chloro-3-indolyl caprylate

Database IDs

• CAS Number: 209347-94-4
• MDL Number: MFCD00798386
• PubChem SID: 162248403; 24878042
• PubChem CID: 9951392

CALCULATED PROPERTIES

• Acid pKa: 14.49398
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.9754453
• LogD (pH = 7.4): 5.9754453
• Log P: 5.9754453
• Molar Refractivity: 88.3364 cm^3
• Polarizability: 35.626762 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 57-62 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C16H19BrClNO2

DETAILS

Sigma Aldrich - 53451

Application
Suitable for the detection of esterase.