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CAS 1072944-96-7 1-BOC-INDOLE-2-BORONIC ACID, PINACOL ESTER molecular structure lightbox
CAS RN: 1072944-96-7

1-BOC-INDOLE-2-BORONIC ACID, PINACOL ESTER

Product Availability

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6 package records5 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260617 100mg In stock Shanghai, Tianjin, Wuhan Inquiry
Batchno.20260305 10g In stock Shanghai Inquiry
Batchno.20251203 1g In stock Shanghai Inquiry
Batchno.20250615 250mg In stock Shanghai, Shenzhen, Chengdu Inquiry
Batchno.20260206 25g Out of stock Inquiry
Batchno.20260319 5g In stock Shanghai, Wuhan, Chengdu Inquiry
  • Product code: SSC-008769
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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: 5g
  • 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 1072944-96-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

1072944-96-7 / tert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate

TERT-BUTYL 2-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-1H-INDOLE-1-CARBOXYLATE | 1-BOC-indole-2-boronic acid, pinacol ester | tert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate

Standard CAS: 1072944-96-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1072944-96-7
Multi CAS
Yes
Molecular Formula
C19H26BNO4
Molecular Weight
343.200000
Exact Mass
343.195489
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC3=CC=CC=C3N2C(=O)OC(C)(C)C
InChI
InChI=1S/C19H26BNO4/c1-17(2,3)23-16(22)21-14-11-9-8-10-13(14)12-15(21)20-24-18(4,5)19(6,7)25-20/h8-12H,1-7H3
InChIKey
XHSKHKAKSUSKKP-UHFFFAOYSA-N
Synonyms
TERT-BUTYL 2-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-1H-INDOLE-1-CARBOXYLATE 1-BOC-indole-2-boronic acid, pinacol ester tert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate MFCD09838985 1-BOC-indole-2-boronic acid pinacol ester

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
9
Fraction Csp3
0.53
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
99.29
TPSA
49.69

LogP / Solubility

WLOGP
3.72
MLOGP
3.29
XLogP3
3.72
Consensus LogP
3.58
Log S (ESOL)
-4.51
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.06
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.1
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
No
Log Kp (skin permeation)
-2.17

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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