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CAS 1072944-26-3 4-(5,5-DIMETHYL-[1,3,2]DIOXABORINAN-2-YL)-1-(TETRAHYDROPYRAN-2-YL)-1H-PYRAZOLE molecular structure lightbox
CAS RN: 1072944-26-3

4-(5,5-DIMETHYL-[1,3,2]DIOXABORINAN-2-YL)-1-(TETRAHYDROPYRAN-2-YL)-1H-PYRAZOLE

  • Product code: SSC-008764
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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 1072944-26-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

1072944-26-3 / 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-(oxan-2-yl)pyrazole

4-(5,5-DIMETHYL-1,3,2-DIOXABORINAN-2-YL)-1-(TETRAHYDRO-2H-PYRAN-2-YL)-1H-PYRAZOLE | 1-(2-TETRAHYDROPYRANYL)-1H-PYRAZOLE-4-BORONIC ACID NEOPENTYL GLYCOL ESTER | MFCD09037503

Standard CAS: 1072944-26-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1072944-26-3
Multi CAS
Yes
Molecular Formula
C13H21BN2O3
Molecular Weight
264.130000
Exact Mass
264.164523
SMILES
B1(OCC(CO1)(C)C)C2=CN(N=C2)C3CCCCO3
InChI
InChI=1S/C13H21BN2O3/c1-13(2)9-18-14(19-10-13)11-7-15-16(8-11)12-5-3-4-6-17-12/h7-8,12H,3-6,9-10H2,1-2H3
InChIKey
YVZAPDBXQZXBDN-UHFFFAOYSA-N
Synonyms
4-(5,5-DIMETHYL-1,3,2-DIOXABORINAN-2-YL)-1-(TETRAHYDRO-2H-PYRAN-2-YL)-1H-PYRAZOLE 1-(2-TETRAHYDROPYRANYL)-1H-PYRAZOLE-4-BORONIC ACID NEOPENTYL GLYCOL ESTER MFCD09037503 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-(oxan-2-yl)pyrazole 1H-Pyrazole, 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-(tetrahydro-2H-pyran-2-yl)-

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
5
Fraction Csp3
0.77
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
72.14
TPSA
45.51

LogP / Solubility

WLOGP
1.35
MLOGP
1.2
XLogP3
1.35
Consensus LogP
1.3
Log S (ESOL)
-2.39
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.7
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.74
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.37

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2

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