CAS RN: 154793-49-4
4,4-Difluoro-1,3-dimethyl-4-bora-3a,4a-diaza-s-indacene
Product Availability
Choose a grade to view its available package options.
2 package records0 with current stock1 grade group
- Product code: ICTD4897
- Purity/Analytical Methods: >98.0%(GC)
154793-49-4 / 2,2-difluoro-10,12-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
Basic Information
CAS
154793-49-4
Multi CAS
No
Molecular Formula
C11H11BF2N2
Molecular Weight
220.030000
Exact Mass
220.098335
SMILES
[B-]1(N2C=CC=C2C=C3[N+]1=C(C=C3C)C)(F)F
InChI
InChI=1S/C11H11BF2N2/c1-8-6-9(2)16-11(8)7-10-4-3-5-15(10)12(16,13)14/h3-7H,1-2H3
InChIKey
PIHALWZKFOHBCB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
5
Fraction Csp3
0.18
H-bond acceptors
1
Molar refractivity
60.48
TPSA
7.94
LogP / Solubility
WLOGP
2.5
MLOGP
2.2
XLogP3
2.5
Consensus LogP
2.4
Log S (ESOL)
-3.01
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.17
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.16
Class (SILICOS-IT)
Poorly 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)
-2.29
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]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364
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