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CAS 1919837-50-5 3-Azetidineacetonitrile, 1-(ethylsulfonyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]- molecular structure lightbox
CAS RN: 1919837-50-5

3-Azetidineacetonitrile, 1-(ethylsulfonyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]-

  • Product code: SSC-089888
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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: 10g
  • 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 1919837-50-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
10g ＞97% 0 Out of Stock Shenzhen Inquiry

1919837-50-5 / 2-[1-ethylsulfonyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

Standard CAS: 1919837-50-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1919837-50-5
Multi CAS
No
Molecular Formula
C16H25BN4O4S
Molecular Weight
380.300000
Exact Mass
380.168957
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN(N=C2)C3(CN(C3)S(=O)(=O)CC)CC#N
InChI
InChI=1S/C16H25BN4O4S/c1-6-26(22,23)20-11-16(12-20,7-8-18)21-10-13(9-19-21)17-24-14(2,3)15(4,5)25-17/h9-10H,6-7,11-12H2,1-5H3
InChIKey
LHTUCYOPHHHUEE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
5
Fraction Csp3
0.75
Rotatable bonds
5
H-bond acceptors
7
Molar refractivity
97.18
TPSA
97.45

LogP / Solubility

WLOGP
0.46
MLOGP
0.42
XLogP3
0.46
Consensus LogP
0.45
Log S (ESOL)
-2.3
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.01
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.11
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.72

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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