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CAS 1352413-06-9 Methyl 3-cyano-5-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)benzoate molecular structure lightbox
CAS RN: 1352413-06-9

Methyl 3-cyano-5-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)benzoate

  • Product code: SSC-043298
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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: 0.1g, 0.25g, 1g, 5g
  • Available purity: ≥98%
  • 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 1352413-06-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥98% 0 Out of Stock Shanghai Inquiry
0.25g ≥98% 0 Out of Stock Shenzhen Inquiry
1g ≥98% 0 Out of Stock Hong Kong Inquiry
5g ≥98% 0 Out of Stock Shenzhen Inquiry

1352413-06-9 / methyl 3-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

Standard CAS: 1352413-06-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1352413-06-9
Multi CAS
No
Molecular Formula
C15H18BNO4
Molecular Weight
287.120000
Exact Mass
287.132888
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC(=C2)C(=O)OC)C#N
InChI
InChI=1S/C15H18BNO4/c1-14(2)15(3,4)21-16(20-14)12-7-10(9-17)6-11(8-12)13(18)19-5/h6-8H,1-5H3
InChIKey
ZZJCILVEJIMZHG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
78.21
TPSA
68.55

LogP / Solubility

WLOGP
1.64
MLOGP
1.46
XLogP3
1.64
Consensus LogP
1.58
Log S (ESOL)
-2.74
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.1
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.13
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.3

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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