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CAS 877149-80-9 N,N-DiMethyl-4-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole-1-ethanaMine molecular structure lightbox
CAS RN: 877149-80-9

N,N-DiMethyl-4-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole-1-ethanaMine

  • Product code: SSC-197951
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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, 5g
  • 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 877149-80-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

877149-80-9 / N,N-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanamine

Standard CAS: 877149-80-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
877149-80-9
Multi CAS
No
Molecular Formula
BC13H24N3O2
Molecular Weight
265.160000
Exact Mass
265.196157
InChI
InChI=1S/C13H24BN3O2/c1-12(2)13(3,4)19-14(18-12)11-9-15-17(10-11)8-7-16(5)6/h9-10H,7-8H2,1-6H3
InChIKey
KQOQBZWWJPKONC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
5
Fraction Csp3
0.77
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
76.5
TPSA
39.52

LogP / Solubility

WLOGP
0.74
MLOGP
0.66
XLogP3
0.74
Consensus LogP
0.71
Log S (ESOL)
-1.88
Class (ESOL)
Soluble
Log S (Ali)
-2.27
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.48
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)
-3.81

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
1.5

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