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CAS 2095464-28-9 TERT-BUTYL 5-FLUORO-3-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-1H-INDOLE-1-CARBOXYLATE molecular structure lightbox
CAS RN: 2095464-28-9

TERT-BUTYL 5-FLUORO-3-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-1H-INDOLE-1-CARBOXYLATE

  • Product code: SSC-099354
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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 2095464-28-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry

2095464-28-9 / tert-butyl 5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate

Standard CAS: 2095464-28-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2095464-28-9
Multi CAS
No
Molecular Formula
C19H25BFNO4
Molecular Weight
361.200000
Exact Mass
361.186067
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN(C3=C2C=C(C=C3)F)C(=O)OC(C)(C)C
InChI
InChI=1S/C19H25BFNO4/c1-17(2,3)24-16(23)22-11-14(13-10-12(21)8-9-15(13)22)20-25-18(4,5)19(6,7)26-20/h8-11H,1-7H3
InChIKey
WJPUUSBACLODRF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
9
Fraction Csp3
0.53
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
99.24
TPSA
49.69

LogP / Solubility

WLOGP
3.86
MLOGP
3.42
XLogP3
3.86
Consensus LogP
3.71
Log S (ESOL)
-4.7
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.31
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.33
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.18

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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