Octanoyl-L-carnitine-(N-methyl-d3) hydrochloride|(3R)-4-[(2H3)methyldimethylammonio]-3-(octanoyloxy)butanoate hydrochloride|(3R)-4-[(2H3)methyldimethylaza...

Molecular Formula

C₁₅H₃₀ClNO₄

Molecular Mass

323.856

Exact Mass

323.18633613

InChI

InChI=1S/C15H29NO4.ClH/c1-5-6-7-8-9-10-15(19)20-13(11-14(17)18)12-16(2,3)4;/h13H,5-12H2,1-4H3;1H/t13-;/m1./s1

InChIKey

MYMFUYYXIJGKKU-BTQNPOSSSA-N

Canonic Smiles

CCCCCCCC(=O)O[C@@H](C[N+](C)(C)C)CC(=O)[O-].Cl

Isomeric Smiles

C[N+](C)(C)C[C@@H](CC(=O)[O-])OC(=O)CCCCCCC.Cl

JChem

Acid pKa

4.216764

H Acceptors

H Donor

LogD (pH = 5.5)

-0.77070206

LogD (pH = 7.4)

-0.75270545

Log P

-1.5230014

Molar Refractivity

100.2687

Polarizability

31.00557

Polar Surface Area

66.43

Rotatable Bonds

Lipinski's Rule of Five

true

Commercial Catalog

Academic Data

Synonyms

Octanoyl-L-carnitine-(N-methyl-d3) hydrochloride

IUPAC Traditional name

(3R)-4-[(²H₃)methyldimethylammonio]-3-(octanoyloxy)butanoate hydrochloride

IUPAC name

(3R)-4-[(²H₃)methyldimethylazaniumyl]-3-(octanoyloxy)butanoate hydrochloride

MDL Number

MFCD22419179

PubChem CID

71309738

PubChem SID

162230605

Safety Information

GHS Hazard statements

H317-H319

Risk Statements

36-43

GHS Pictograms

Acute toxicity (oral, dermal, inhalation), category 4

Skin irritation, category 2

Eye irritation, category 2

Skin sensitisation, category 1

Specific Target Organ Toxicity – Single exposure, category 3

GHS Precautionary statements

P280-P305+P351+P338

German water hazard class

GHS Signal Word

Warning

European Hazard Symbols

Irritant (Xi)

MSDS Link

Download link

Safety Statements

24-26-36/39

Physical Property

Mass Shift

M+3

Product Information

Empirical Formula (Hill Notation)

C15D3H27ClNO4

Isotopic Purity

99 atom % D

Mol. Weight

mol wt 326.84 by atom % calculation

Purity

98% (CP)

No Data Available

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No Data Available

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Sigma Aldrich

730912

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

No Data Available

Click here to submit data

Commercial Catalog

Academic Data

Synonyms

Octanoyl-L-carnitine-(N-methyl-d3) hydrochloride

IUPAC Traditional name

(3R)-4-[(²H₃)methyldimethylammonio]-3-(octanoyloxy)butanoate hydrochloride

IUPAC name

(3R)-4-[(²H₃)methyldimethylazaniumyl]-3-(octanoyloxy)butanoate hydrochloride

MDL Number

MFCD22419179

PubChem CID

71309738

PubChem SID

162230605

Safety Information

GHS Hazard statements

H317-H319

Risk Statements

36-43

GHS Pictograms

Acute toxicity (oral, dermal, inhalation), category 4

Skin irritation, category 2

Eye irritation, category 2

Skin sensitisation, category 1

Specific Target Organ Toxicity – Single exposure, category 3

GHS Precautionary statements

P280-P305+P351+P338

German water hazard class

GHS Signal Word

Warning

European Hazard Symbols

Irritant (Xi)

MSDS Link

Download link

Safety Statements

24-26-36/39

Physical Property

Mass Shift

M+3

Product Information

Empirical Formula (Hill Notation)

C15D3H27ClNO4

Isotopic Purity

99 atom % D

Mol. Weight

mol wt 326.84 by atom % calculation

Purity

98% (CP)

Sigma Aldrich

730912

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

No Data Available

Click here to submit data

Molecule

ID:136335