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CAS 1153949-15-5 tert-butyl 3-(cyanomethyl)-3-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl)azetidine-1-carboxylate molecular structure lightbox
CAS RN: 1153949-15-5

tert-butyl 3-(cyanomethyl)-3-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl)azetidine-1-carboxylate

  • Product code: SSC-015149
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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: ＞97%
  • 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 1153949-15-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

1153949-15-5 / tert-butyl 3-(cyanomethyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]azetidine-1-carboxylate

tert-butyl 3-(cyanomethyl)-3-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl)azetidine-1-carboxylate | MFCD28401390 | tert-butyl 3-(cyanomethyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]azetidine-1-carboxylate

Standard CAS: 1153949-15-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1153949-15-5
Multi CAS
No
Molecular Formula
C19H29BN4O4
Molecular Weight
388.300000
Exact Mass
388.228186
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN(N=C2)C3(CN(C3)C(=O)OC(C)(C)C)CC#N
InChI
InChI=1S/C19H29BN4O4/c1-16(2,3)26-15(25)23-12-19(13-23,8-9-21)24-11-14(10-22-24)20-27-17(4,5)18(6,7)28-20/h10-11H,8,12-13H2,1-7H3
InChIKey
KZNCBQULUUIOLT-UHFFFAOYSA-N
Synonyms
tert-butyl 3-(cyanomethyl)-3-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl)azetidine-1-carboxylate MFCD28401390 tert-butyl 3-(cyanomethyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]azetidine-1-carboxylate tert-butyl 3-(cyanomethyl)-3-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]azetidine-1-carboxylate tert-Butyl3-(cyanomethyl)-3-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl)azetidine-1-carboxylate

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
5
Fraction Csp3
0.74
Rotatable bonds
3
H-bond acceptors
7
Molar refractivity
103.95
TPSA
89.61

LogP / Solubility

WLOGP
2.04
MLOGP
1.82
XLogP3
2.04
Consensus LogP
1.97
Log S (ESOL)
-3.47
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.22
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.24
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.64

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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