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CAS 2306260-73-9 . molecular structure lightbox
CAS RN: 2306260-73-9

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  • Product code: SSC-112200
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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 2306260-73-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

2306260-73-9 / 5-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylic acid

Standard CAS: 2306260-73-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2306260-73-9
Multi CAS
No
Molecular Formula
C14H16FNO4
Molecular Weight
281.280000
Exact Mass
281.106336
SMILES
CC(C)(C)OC(=O)N1C(CC2=C1C=CC(=C2)F)C(=O)O
InChI
InChI=1S/C14H16FNO4/c1-14(2,3)20-13(19)16-10-5-4-9(15)6-8(10)7-11(16)12(17)18/h4-6,11H,7H2,1-3H3,(H,17,18)
InChIKey
FAAYVGDSPJWWRA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
70.24
TPSA
66.84

LogP / Solubility

WLOGP
2.58
MLOGP
2.28
XLogP3
2.4
Consensus LogP
2.42
Log S (ESOL)
-3.36
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.73
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.75
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.61

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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