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CAS 681288-42-6 5,7-DIFLUORO-3-INDOLECARBOXYLIC ACID METHYL ESTER molecular structure lightbox
CAS RN: 681288-42-6

5,7-DIFLUORO-3-INDOLECARBOXYLIC ACID METHYL ESTER

  • Product code: SSC-177857
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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 681288-42-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

681288-42-6 / methyl 5,7-difluoro-1H-indole-2-carboxylate

Standard CAS: 681288-42-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
681288-42-6
Multi CAS
Yes
Molecular Formula
C10F2H7NO2
Molecular Weight
211.160000
Exact Mass
211.044485
InChI
InChI=1S/C10H7F2NO2/c1-15-10(14)8-3-5-2-6(11)4-7(12)9(5)13-8/h2-4,13H,1H3
InChIKey
ZMDWACYWJDIIJP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.1
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
49.55
TPSA
42.09

LogP / Solubility

WLOGP
2.23
MLOGP
1.97
XLogP3
2.4
Consensus LogP
2.2
Log S (ESOL)
-2.93
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.9
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.01
Class (SILICOS-IT)
Poorly 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)
-2.42

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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