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CAS 1253929-39-3 1-(4-Bromo-3-indolyl)-2,2,2-trifluoroethanone molecular structure lightbox
CAS RN: 1253929-39-3

1-(4-Bromo-3-indolyl)-2,2,2-trifluoroethanone

  • Product code: SSC-030113
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 5g
  • Available purity: >95%
  • Inventory rows with stock: 1
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1253929-39-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g >95% 5 In Stock Hong Kong Inquiry

1253929-39-3 / 1-(4-bromo-1H-indol-3-yl)-2,2,2-trifluoroethanone

Standard CAS: 1253929-39-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1253929-39-3
Multi CAS
No
Molecular Formula
C10H5BrF3NO
Molecular Weight
292.050000
Exact Mass
290.950660
SMILES
C1=CC2=C(C(=C1)Br)C(=CN2)C(=O)C(F)(F)F
InChI
InChI=1S/C10H5BrF3NO/c11-6-2-1-3-7-8(6)5(4-15-7)9(16)10(12,13)14/h1-4,15H
InChIKey
AKUDWWYAOQAMRE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.1
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
56.38
TPSA
32.86

LogP / Solubility

WLOGP
3.68
MLOGP
3.25
XLogP3
4.1
Consensus LogP
3.68
Log S (ESOL)
-4.32
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.61
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.73
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.89

Drug-likeness / Medicinal Chemistry

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

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