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CAS 154508-19-7 POTASSIUM HYDROTRIS(3-(4-CUMENYL)-5-METHYLPYRAZOL-1-YL)BORATE molecular structure lightbox
CAS RN: 154508-19-7

POTASSIUM HYDROTRIS(3-(4-CUMENYL)-5-METHYLPYRAZOL-1-YL)BORATE

  • Product code: SSC-063806
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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 154508-19-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

154508-19-7 / POTASSIUM HYDROTRIS(3-(4-CUMENYL)-5-METHYLPYRAZOL-1-YL)BORATE

Standard CAS: 154508-19-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
154508-19-7
Multi CAS
No
Molecular Formula
C39H45BKN6
Molecular Weight
647.700000
Exact Mass
647.343582
SMILES
[B-](N1C(=CC(=N1)C2=CC=C(C=C2)C(C)C)C)(N3C(=CC(=N3)C4=CC=C(C=C4)C(C)C)C)N5C(=CC(=N5)C6=CC=C(C=C6)C(C)C)C.[K+]
InChI
InChI=1S/C39H45BN6.K/c1-25(2)31-10-16-34(17-11-31)37-22-28(7)44(41-37)40(45-29(8)23-38(42-45)35-18-12-32(13-19-35)26(3)4)46-30(9)24-39(43-46)36-20-14-33(15-21-36)27(5)6;/h10-27H,1-9H3;/q-1;+1
InChIKey
VHFWEBSUMBEONX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
47
Aromatic heavy atom count
33
Fraction Csp3
0.31
Rotatable bonds
9
H-bond acceptors
6
Molar refractivity
191.41
TPSA
53.46

LogP / Solubility

WLOGP
6.51
MLOGP
5.78
XLogP3
6.51
Consensus LogP
6.27
Log S (ESOL)
-7.88
Class (ESOL)
Insoluble
Log S (Ali)
-9.57
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.35
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.05

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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