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CAS 1126479-87-5 Benzoic acid, 4-cyano-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-, ethyl ester molecular structure lightbox
CAS RN: 1126479-87-5

Benzoic acid, 4-cyano-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-, ethyl ester

  • Product code: SSC-012989
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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 1126479-87-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

1126479-87-5 / ethyl 4-cyano-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

Benzoic acid, 4-cyano-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-, ethyl ester | ETHYL 4-CYANO-3-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)BENZOATE | MFCD22494140

Standard CAS: 1126479-87-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1126479-87-5
Multi CAS
No
Molecular Formula
C16H20BNO4
Molecular Weight
301.100000
Exact Mass
301.148538
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C=CC(=C2)C(=O)OCC)C#N
InChI
InChI=1S/C16H20BNO4/c1-6-20-14(19)11-7-8-12(10-18)13(9-11)17-21-15(2,3)16(4,5)22-17/h7-9H,6H2,1-5H3
InChIKey
BGUQZJGZONTJGU-UHFFFAOYSA-N
Synonyms
Benzoic acid, 4-cyano-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-, ethyl ester ETHYL 4-CYANO-3-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)BENZOATE MFCD22494140 SCHEMBL31092600 BS-30121

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
82.83
TPSA
68.55

LogP / Solubility

WLOGP
2.03
MLOGP
1.8
XLogP3
2.03
Consensus LogP
1.95
Log S (ESOL)
-2.99
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.5
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.67
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.11

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
2.5

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