CAS RN: 330641-16-2
O-(6-Chlorobenzotriazol-1-yl)-N,N,N’,N’-tetramethyluronium Tetrafluoroborate
Product Availability
Choose a grade to view its available package options.
10 package records9 with current stock3 grade groups
- Product code: SSC-138902
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 5g, 10g, 25g, 100g
- Available purity: ≥97%
- Inventory rows with stock: 4
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
330641-16-2 / [(6-chlorobenzotriazol-1-yl)oxy-(dimethylamino)methylidene]-dimethylazanium;trifluoroborane;fluoride
Basic Information
CAS
330641-16-2
Multi CAS
Yes
Molecular Formula
C11H15BCLF4N5O
Molecular Weight
355.530000
Exact Mass
355.099431
InChI
InChI=1S/C11H15ClN5O.BF3.FH/c1-15(2)11(16(3)4)18-17-10-7-8(12)5-6-9(10)13-14-17;2-1(3)4;/h5-7H,1-4H3;;1H/q+1;;/p-1
InChIKey
VORIUEAZEKLUSJ-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
9
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
79
TPSA
46.19
LogP / Solubility
WLOGP
-1.41
MLOGP
-1.22
XLogP3
-1.41
Consensus LogP
-1.35
Log S (ESOL)
-1.38
Class (ESOL)
Soluble
Log S (Ali)
-1.46
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.92
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.89
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
2.5
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