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CAS 104115-70-0 4,7-Dichloro-indole-2-carboxylic acid ethyl ester molecular structure lightbox
CAS RN: 104115-70-0

4,7-Dichloro-indole-2-carboxylic acid ethyl ester

  • Product code: SSC-005887
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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: 1g, 0.1g, 0.25g
  • 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 104115-70-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 5 In Stock Beijing Inquiry
0.1g ≥95% 0 Out of Stock Hong Kong Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry

104115-70-0 / ethyl 4,7-dichloro-1H-indole-2-carboxylate

Ethyl 4,7-dichloro-1H-indole-2-carboxylate | MFCD04966955 | Ethyl 4,7-Dichloroindole-2-carboxylate

Standard CAS: 104115-70-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
104115-70-0
Multi CAS
No
Molecular Formula
C11H9Cl2NO2
Molecular Weight
258.100000
Exact Mass
257.001034
SMILES
CCOC(=O)C1=CC2=C(C=CC(=C2N1)Cl)Cl
InChI
InChI=1S/C11H9Cl2NO2/c1-2-16-11(15)9-5-6-7(12)3-4-8(13)10(6)14-9/h3-5,14H,2H2,1H3
InChIKey
OQJPFGFLIIVSLF-UHFFFAOYSA-N
Synonyms
Ethyl 4,7-dichloro-1H-indole-2-carboxylate MFCD04966955 Ethyl 4,7-Dichloroindole-2-carboxylate 4,7-dichloro-indole-2-carboxylic acid ethyl ester 1H-Indole-2-carboxylic acid, 4,7-dichloro-, ethyl ester

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
64.28
TPSA
42.09

LogP / Solubility

WLOGP
3.65
MLOGP
3.22
XLogP3
3.9
Consensus LogP
3.59
Log S (ESOL)
-4.02
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.31
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.61
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)
-1.7

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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