CAS RN: 1816254-91-7
n-Butyldi(tert-butyl)phosphonium tetrafluoroborate
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS1816254-91-7
- Purity/Analytical Methods: >99.0%
1816254-91-7 / butyl(ditert-butyl)phosphanium tetrafluoroborate
Basic Information
CAS
1816254-91-7
Multi CAS
No
Molecular Formula
C12H28BF4P
Molecular Weight
290.130000
Exact Mass
290.195781
SMILES
[B-](F)(F)(F)F.CCCC[PH+](C(C)(C)C)C(C)(C)C
InChI
InChI=1S/C12H27P.BF4/c1-8-9-10-13(11(2,3)4)12(5,6)7;2-1(3,4)5/h8-10H2,1-7H3;/q;-1/p+1
InChIKey
LRFPAUOJHILISZ-UHFFFAOYSA-O
Computed Properties
Structural Parameters
Heavy atom count
18
Fraction Csp3
1
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
77.78
TPSA
0.0000
LogP / Solubility
WLOGP
5.9
MLOGP
5.2
XLogP3
5.9
Consensus LogP
5.67
Log S (ESOL)
-5.16
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.2
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.8
Class (SILICOS-IT)
Insoluble
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)
-0.3
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Corrosive
Irritant
Environmental Hazard
Signal
Danger
GHS Hazard Statements
H302 (75%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (25%): Causes skin irritation [Warning Skin corrosion/irritation]
H318 (50%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
H335 (25%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
H400 (25%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P391, P403+P233, P405, and P501
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