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CAS 1031431-96-5 N-ETHYL-N’-[5-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-2-PYRIDINYL]-UREA molecular structure lightbox
CAS RN: 1031431-96-5

N-ETHYL-N’-[5-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-2-PYRIDINYL]-UREA

  • Product code: SSC-004575
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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 1031431-96-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1031431-96-5 / 1-ethyl-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]urea

Standard CAS: 1031431-96-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1031431-96-5
Multi CAS
No
Molecular Formula
C14H22BN3O3
Molecular Weight
291.160000
Exact Mass
291.175422
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN=C(C=C2)NC(=O)NCC
InChI
InChI=1S/C14H22BN3O3/c1-6-16-12(19)18-11-8-7-10(9-17-11)15-20-13(2,3)14(4,5)21-15/h7-9H,6H2,1-5H3,(H2,16,17,18,19)
InChIKey
ONCZIOGAMMXGRM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
82.65
TPSA
72.48

LogP / Solubility

WLOGP
1.52
MLOGP
1.35
XLogP3
1.52
Consensus LogP
1.46
Log S (ESOL)
-2.62
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.05
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.18
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)
-3.42

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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