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CAS 153500-78-8 1H-Indole-2-carboxylic acid, 4-chloro-5-fluoro-, ethyl ester molecular structure lightbox
CAS RN: 153500-78-8

1H-Indole-2-carboxylic acid, 4-chloro-5-fluoro-, ethyl ester

  • Product code: SSC-062949
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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: 1g
  • 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 153500-78-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

153500-78-8 / ethyl 4-chloro-5-fluoro-1H-indole-2-carboxylate

Standard CAS: 153500-78-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
153500-78-8
Multi CAS
No
Molecular Formula
C11H9ClFNO2
Molecular Weight
241.640000
Exact Mass
241.030584
SMILES
CCOC(=O)C1=CC2=C(N1)C=CC(=C2Cl)F
InChI
InChI=1S/C11H9ClFNO2/c1-2-16-11(15)9-5-6-8(14-9)4-3-7(13)10(6)12/h3-5,14H,2H2,1H3
InChIKey
OZZHTGMCIDRGEH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.18
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
59.22
TPSA
42.09

LogP / Solubility

WLOGP
3.14
MLOGP
2.77
XLogP3
3.3
Consensus LogP
3.07
Log S (ESOL)
-3.6
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.81
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.07
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)
-1.97

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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