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CAS 261732-38-1 tert-butyl 5-bromoindoline-1-carboxylate molecular structure lightbox
CAS RN: 261732-38-1

tert-butyl 5-bromoindoline-1-carboxylate

  • Product code: SSC-123180
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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, 5g, 10g
  • Available purity: >97%
  • 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 261732-38-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >97% 0 Out of Stock Beijing Inquiry
5g >97% 0 Out of Stock Hong Kong Inquiry
10g >97% 0 Out of Stock Shanghai Inquiry

261732-38-1 / tert-butyl 5-bromo-2,3-dihydroindole-1-carboxylate

Standard CAS: 261732-38-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
261732-38-1
Multi CAS
No
Molecular Formula
C13H16BrNO2
Molecular Weight
298.180000
Exact Mass
297.036440
SMILES
CC(C)(C)OC(=O)N1CCC2=C1C=CC(=C2)Br
InChI
InChI=1S/C13H16BrNO2/c1-13(2,3)17-12(16)15-7-6-9-8-10(14)4-5-11(9)15/h4-5,8H,6-7H2,1-3H3
InChIKey
UOCVSZYBRMGQOL-UHFFFAOYSA-N

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
71.43
TPSA
29.54

LogP / Solubility

WLOGP
3.75
MLOGP
3.31
XLogP3
3.4
Consensus LogP
3.49
Log S (ESOL)
-4.31
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.71
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.71
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.88

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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