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CAS 1012335-23-7 1-Mesityl-3,4-dimethyl-4H-1,2,4-triazol-1-ium tetrafluoroborate molecular structure lightbox
CAS RN: 1012335-23-7

1-Mesityl-3,4-dimethyl-4H-1,2,4-triazol-1-ium tetrafluoroborate

  • Product code: SSC-002078
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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 1012335-23-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1012335-23-7 / 3,4-dimethyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazol-4-ium tetrafluoroborate

1-mesityl-3,4-dimethyl-4h-1,2,4-triazol-1-ium tetrafluoroborate | RefChem:433424 | 631-300-5

Standard CAS: 1012335-23-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1012335-23-7
Multi CAS
No
Molecular Formula
C13H18BF4N3
Molecular Weight
303.110000
Exact Mass
303.152990
SMILES
[B-](F)(F)(F)F.CC1=CC(=C(C(=C1)C)N2C=[N+](C(=N2)C)C)C
InChI
InChI=1S/C13H18N3.BF4/c1-9-6-10(2)13(11(3)7-9)16-8-15(5)12(4)14-16;2-1(3,4)5/h6-8H,1-5H3;/q+1;-1
InChIKey
FTMHTTDMZWLISN-UHFFFAOYSA-N
Synonyms
1-mesityl-3,4-dimethyl-4h-1,2,4-triazol-1-ium tetrafluoroborate RefChem:433424 631-300-5 1-Mesityl-3,4-dimethyl-4H-1,2,4-triazolium tetrafluoroborate 3,4-dimethyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazol-4-ium;tetrafluoroborate

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
11
Fraction Csp3
0.38
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
73.87
TPSA
21.7

LogP / Solubility

WLOGP
3.23
MLOGP
2.86
XLogP3
3.23
Consensus LogP
3.11
Log S (ESOL)
-4.08
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.38
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.43
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.28

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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