(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-yl pyridine-3-carboxylate

• ChemBase ID: 132780
• Molecular Formular: C35H53NO3
• Molecular Mass: 535.80022
• Monoisotopic Mass: 535.40254456
• SMILES: Cc1c(c(c(c2c1O[C@](CC2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)OC(=O)c1cccnc1)C
• Canonical SMILES: C[C@@H](CCC[C@]1(C)CCc2c(O1)c(C)c(c(c2C)OC(=O)c1cccnc1)C)CCC[C@@H](CCCC(C)C)C
• InChI: InChI=1S/C35H53NO3/c1-24(2)13-9-14-25(3)15-10-16-26(4)17-11-20-35(8)21-19-31-29(7)32(27(5)28(6)33(31)39-35)38-34(37)30-18-12-22-36-23-30/h12,18,22-26H,9-11,13-17,19-21H2,1-8H3/t25-,26-,35-/m1/s1
• InChIKey: MSCCTZZBYHQMQJ-AZAGJHQNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-yl pyridine-3-carboxylate
• IUPAC Traditional name: tocopheryl nicotinate
• Synonyms: Vitamin E nicotinate; (±)-α-Tocopherol nicotinate

Database IDs

• CAS Number: 51898-34-1
• EC Number: 257-501-4
• MDL Number: MFCD03548047
• PubChem SID: 24900260; 162227057
• PubChem CID: 27990

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 11.253049
• LogD (pH = 7.4): 11.25502
• Log P: 11.255046
• Molar Refractivity: 163.0392 cm^3
• Polarizability: 63.6106 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

DETAILS

Sigma Aldrich - T5134

包装
5, 25, 100 g in glass bottle
Biochem/physiol Actions
Tocopherols (TCP) (vitamin E) are a series (α, β, γ and δ) of chiral organic molecules that vary in their degree of methylation of the phenol moiety of the chromanol ring. Tocopherols are lipid soluble anti-oxidants that protect cell membranes from oxidative damage. α-Tocopherol is the form of tocopherol preferentially absorbed by homo sapiens. α-Tocopherol nicotinate is used along the α-Tocopherol acetate, α-Tocopherol succinate and other esterified forms as a vitamin E supplement with similar but differential activities.