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CAS 1451390-84-3 Tert-butyl 3-(3-cyano-5-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)phenyl)azetidine-1-carboxylate molecular structure lightbox
CAS RN: 1451390-84-3

Tert-butyl 3-(3-cyano-5-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)phenyl)azetidine-1-carboxylate

  • Product code: SSC-056517
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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 1451390-84-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1451390-84-3 / tert-butyl 3-[3-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidine-1-carboxylate

Standard CAS: 1451390-84-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1451390-84-3
Multi CAS
No
Molecular Formula
C21H29BN2O4
Molecular Weight
384.300000
Exact Mass
384.222038
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC(=C2)C3CN(C3)C(=O)OC(C)(C)C)C#N
InChI
InChI=1S/C21H29BN2O4/c1-19(2,3)26-18(25)24-12-16(13-24)15-8-14(11-23)9-17(10-15)22-27-20(4,5)21(6,7)28-22/h8-10,16H,12-13H2,1-7H3
InChIKey
IQJFEZNINVIPTH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
107.42
TPSA
71.79

LogP / Solubility

WLOGP
3.19
MLOGP
2.83
XLogP3
3.19
Consensus LogP
3.07
Log S (ESOL)
-4.26
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.02
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.05
Class (SILICOS-IT)
Slightly 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
Yes
Log Kp (skin permeation)
-2.8

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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