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CAS 2074-53-5 rel-(+)-α-Tocopherol molecular structure lightbox
CAS RN: 2074-53-5

rel-(+)-α-Tocopherol

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251229 1g / 5g / 25g / 100g / 500g Confirm by inquiry Shanghai, Shandong, Guangdong, Chongqing, Hebei Inquiry
  • Product code: LINT888978
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2074-53-5 / (2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol

Standard CAS: 2074-53-5 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
2074-53-5
Multi CAS
No
Molecular Formula
C29H50O2
Molecular Weight
430.700000
Exact Mass
430.381081
SMILES
CC1=C(C2=C(CC[C@@](O2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=C1O)C)C
InChI
InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1
InChIKey
GVJHHUAWPYXKBD-IEOSBIPESA-N

Physical Properties

Melting Point
3 °C
Boiling Point
BP: 210 °C at 0.1 mm Hg
Density
0.950 g/cu cm at 25 de C
Physical Description
Slightly yellow to amber, nearly odourless, clear, viscous oil which oxidises and darkens on exposure to air or light Transparent solid; mp = 2.5-3.5 deg C; [Merck Index] Pale yellow viscous liquid; [HSDB] Light yellow viscous liquid; Liquid
Appearance
Pale yellow oil Transparent needles
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
6
Fraction Csp3
0.79
Rotatable bonds
12
H-bond acceptors
2
H-bond donors
1
Molar refractivity
134.39
TPSA
29.46

LogP / Solubility

WLOGP
8.84
MLOGP
7.81
XLogP3
10.7
Consensus LogP
9.12
Log S (ESOL)
-7.43
Class (ESOL)
Insoluble
Log S (Ali)
-9.47
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.24
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)
0.93

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

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