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CAS 1037075-45-8 tert-Butyl 4-fluoroindoline-1-carboxylate molecular structure lightbox
CAS RN: 1037075-45-8

tert-Butyl 4-fluoroindoline-1-carboxylate

  • Product code: SSC-005297
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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: 0.25g
  • 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 1037075-45-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry

1037075-45-8 / tert-butyl 4-fluoro-2,3-dihydroindole-1-carboxylate

tert-Butyl 4-fluoroindoline-1-carboxylate | 1-Boc-4-fluoroindoline | SCHEMBL868581

Standard CAS: 1037075-45-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1037075-45-8
Multi CAS
No
Molecular Formula
C13H16FNO2
Molecular Weight
237.270000
Exact Mass
237.116507
SMILES
CC(C)(C)OC(=O)N1CCC2=C1C=CC=C2F
InChI
InChI=1S/C13H16FNO2/c1-13(2,3)17-12(16)15-8-7-9-10(14)5-4-6-11(9)15/h4-6H,7-8H2,1-3H3
InChIKey
NULCZUKOWGCGKE-UHFFFAOYSA-N
Synonyms
tert-Butyl 4-fluoroindoline-1-carboxylate 1-Boc-4-fluoroindoline SCHEMBL868581 SCHEMBL29911845 DTXSID10735836

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
63.68
TPSA
29.54

LogP / Solubility

WLOGP
3.12
MLOGP
2.75
XLogP3
2.8
Consensus LogP
2.89
Log S (ESOL)
-3.54
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.76
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.79
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.95

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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