CAS RN: 148-03-8
β-Tocopherol
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS148-03-8
- Purity/Analytical Methods: >99.0%
148-03-8 / (2R)-2,5,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol
Basic Information
CAS
148-03-8
Multi CAS
No
Molecular Formula
C28H48O2
Molecular Weight
416.700000
Exact Mass
416.365431
SMILES
CC1=CC(=C(C2=C1O[C@](CC2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)O
InChI
InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1
InChIKey
WGVKWNUPNGFDFJ-DQCZWYHMSA-N
Physical Properties
Melting Point
< 25 °C
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
6
Fraction Csp3
0.79
Rotatable bonds
12
H-bond acceptors
2
H-bond donors
1
Molar refractivity
129.65
TPSA
29.46
LogP / Solubility
WLOGP
8.53
MLOGP
7.53
XLogP3
10.3
Consensus LogP
8.79
Log S (ESOL)
-7.15
Class (ESOL)
Insoluble
Log S (Ali)
-9.14
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.89
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.8
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (97.2%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (97.2%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (97.2%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
P264, P270, P301+P317, P330, and P501
