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CAS 1036991-40-8 1,5-Dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole molecular structure lightbox
CAS RN: 1036991-40-8

1,5-Dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250225 1g In stock Inquiry
Batchno.20251203 250mg In stock Inquiry
Batchno.20250814 5g In stock Inquiry
  • Product code: SSC-005290
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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: 0.1g, 0.25g, 1g, 5g
  • Available purity: ≥98%
  • 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 1036991-40-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥98% 0 Out of Stock Shenzhen Inquiry
0.25g ≥98% 0 Out of Stock Hong Kong Inquiry
1g ≥98% 0 Out of Stock Beijing Inquiry
5g ≥98% 0 Out of Stock Shanghai Inquiry

1036991-40-8 / 1,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

1,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole | DTXSID50655322 | RefChem:73490

Standard CAS: 1036991-40-8 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1036991-40-8
Multi CAS
Yes
Molecular Formula
C11H19BN2O2
Molecular Weight
222.090000
Exact Mass
222.153958
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(N(N=C2)C)C
InChI
InChI=1S/C11H19BN2O2/c1-8-9(7-13-14(8)6)12-15-10(2,3)11(4,5)16-12/h7H,1-6H3
InChIKey
ZLIQCQOFVHSHPX-UHFFFAOYSA-N
Synonyms
1,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole DTXSID50655322 RefChem:73490 DTXCID10606072 687-722-5

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
5
Fraction Csp3
0.73
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
63.66
TPSA
36.28

LogP / Solubility

WLOGP
1.03
MLOGP
0.91
XLogP3
1.03
Consensus LogP
0.99
Log S (ESOL)
-2.03
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.12
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.08
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)
-3.35

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (66.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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