CAS RN: 13716-12-6
Tri-tert-butylphosphine
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock1 grade group
- Product code: ICTT1912
- Purity/Analytical Methods: >95.0%(GC)(T)
13716-12-6 / tritert-butylphosphane
Basic Information
CAS
13716-12-6
Multi CAS
No
Molecular Formula
C12H27P
Molecular Weight
202.320000
Exact Mass
202.185038
SMILES
CC(C)(C)P(C(C)(C)C)C(C)(C)C
InChI
InChI=1S/C12H27P/c1-10(2,3)13(11(4,5)6)12(7,8)9/h1-9H3
InChIKey
BWHDROKFUHTORW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
1
Rotatable bonds
3
Molar refractivity
66.18
TPSA
0.0000
LogP / Solubility
WLOGP
4.86
MLOGP
4.28
XLogP3
2.9
Consensus LogP
4.01
Log S (ESOL)
-4.16
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.73
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.01
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
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)
-0.5
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Flammable
Corrosive
Signal
Danger
GHS Hazard Statements
H250 (98.2%): Catches fire spontaneously if exposed to air [Danger Pyrophoric liquids]
H314 (98.2%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
H318 (17.5%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P210, P222, P231, P233, P260, P264, P264+P265, P280, P301+P330+P331, P302+P335+P334, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P370+P378, P405, and P501
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