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CAS 1000068-25-6 1H-Indole-1-carboxylic acid, 2-borono-4-fluoro-, 1-(1,1-dimethylethyl) ester molecular structure lightbox
CAS RN: 1000068-25-6

1H-Indole-1-carboxylic acid, 2-borono-4-fluoro-, 1-(1,1-dimethylethyl) ester

  • Product code: SSC-000053
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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 1000068-25-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1000068-25-6 / [4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid

1000068-25-6 | (1-(tert-Butoxycarbonyl)-4-fluoro-1H-indol-2-yl)boronic acid | N-(BOC)-4-fluoroindole-2-boronic acid

Standard CAS: 1000068-25-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1000068-25-6
Multi CAS
No
Molecular Formula
C13H15BFNO4
Molecular Weight
279.070000
Exact Mass
279.107816
SMILES
B(C1=CC2=C(N1C(=O)OC(C)(C)C)C=CC=C2F)(O)O
InChI
InChI=1S/C13H15BFNO4/c1-13(2,3)20-12(17)16-10-6-4-5-9(15)8(10)7-11(16)14(18)19/h4-7,18-19H,1-3H3
InChIKey
GIHZCAVQMVZATP-UHFFFAOYSA-N
Synonyms
1000068-25-6 (1-(tert-Butoxycarbonyl)-4-fluoro-1H-indol-2-yl)boronic acid N-(BOC)-4-fluoroindole-2-boronic acid MFCD11109421 1-BOC-4-fluoroindole-2-boronic acid

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
9
Fraction Csp3
0.31
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
2
Molar refractivity
73.35
TPSA
71.69

LogP / Solubility

WLOGP
1.24
MLOGP
1.1
XLogP3
1.24
Consensus LogP
1.19
Log S (ESOL)
-2.62
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.75
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.63
Class (SILICOS-IT)
Moderately 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)
-3.54

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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