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CAS 108847-96-7 1-Acetyl-5-broMo-6-chloro-1H-indol-3-yl acetate molecular structure lightbox
CAS RN: 108847-96-7

1-Acetyl-5-broMo-6-chloro-1H-indol-3-yl acetate

  • Product code: SSC-010073
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 108847-96-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

108847-96-7 / (1-acetyl-5-bromo-6-chloroindol-3-yl) acetate

1-Acetyl-5-bromo-6-chloro-1H-indol-3-yl acetate | RefChem:429009 | 695-982-6

Standard CAS: 108847-96-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
108847-96-7
Multi CAS
No
Molecular Formula
C12H9BrClNO3
Molecular Weight
330.560000
Exact Mass
328.945430
SMILES
CC(=O)N1C=C(C2=CC(=C(C=C21)Cl)Br)OC(=O)C
InChI
InChI=1S/C12H9BrClNO3/c1-6(16)15-5-12(18-7(2)17)8-3-9(13)10(14)4-11(8)15/h3-5H,1-2H3
InChIKey
QOSOMKUVYQFRDU-UHFFFAOYSA-N
Synonyms
1-Acetyl-5-bromo-6-chloro-1H-indol-3-yl acetate RefChem:429009 695-982-6 5-Bromo-6-chloroindolyl 1,3-diacetate MFCD06797509

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
9
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
72.26
TPSA
48.3

LogP / Solubility

WLOGP
3.64
MLOGP
3.22
XLogP3
3
Consensus LogP
3.29
Log S (ESOL)
-4.49
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.9
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.95
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.15

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.

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