CAS 1246819-16-8|Ethyl nicotinate-13C6|(2-13C)ethyl (2,3,4,5,6-13C5)pyridine-3-carboxylate|(2-13C)ethyl (2,3,4,5,6-1...

Molecular Formula

C₈H₉NO₂

Molecular Mass

157.11848903

Exact Mass

157.08345756

InChI

InChI=1S/C8H9NO2/c1-2-11-8(10)7-4-3-5-9-6-7/h3-6H,2H2,1H3/i1+1,3+1,4+1,5+1,6+1,7+1

InChIKey

XBLVHTDFJBKJLG-FJYIEFNNSA-N

Canonic Smiles

[13CH3]COC(=O)[13c]1[13cH][13cH][13cH]n[13cH]1

Isomeric Smiles

[13CH3]COC(=O)[13c]1[13cH][13cH][13cH]n[13cH]1

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

1.1137094

LogD (pH = 7.4)

1.1158311

Log P

1.1158583

Molar Refractivity

40.675

Polarizability

15.7004385

Polar Surface Area

39.19

Rotatable Bonds

Lipinski's Rule of Five

true

Commercial Catalog

Academic Data

Synonyms

Ethyl nicotinate-13C6烟酸乙酯-13C6

IUPAC name

(2-¹³C)ethyl (2,3,4,5,6-¹³C₅)pyridine-3-carboxylate

IUPAC Traditional name

(2-¹³C)ethyl (2,3,4,5,6-¹³C₅)pyridine-3-carboxylate

CAS Number

1246819-16-8

PubChem SID

162228986

PubChem CID

71308878

Physical Property

Safety Information

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 Hazard statements

H315-H319-H335

Safety Statements

26-36

GHS Precautionary statements

P261-P305+P351+P338

Risk Statements

36/37/38

German water hazard class

European Hazard Symbols

Irritant (Xi)

GHS Signal Word

Warning

MSDS Link

Download link

Product Information

Mol. Weight

mol wt 157.06 by atom % calculation

Isotopic Purity

99 atom % 13C

Empirical Formula (Hill Notation)

13C6C2H9NO2

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Sigma Aldrich

597058

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

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Commercial Catalog

Academic Data

Synonyms

Ethyl nicotinate-13C6烟酸乙酯-13C6

IUPAC name

(2-¹³C)ethyl (2,3,4,5,6-¹³C₅)pyridine-3-carboxylate

IUPAC Traditional name

(2-¹³C)ethyl (2,3,4,5,6-¹³C₅)pyridine-3-carboxylate

CAS Number

1246819-16-8

PubChem SID

162228986

PubChem CID

71308878

Physical Property

Safety Information

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 Hazard statements

H315-H319-H335

Safety Statements

26-36

GHS Precautionary statements

P261-P305+P351+P338

Risk Statements

36/37/38

German water hazard class

European Hazard Symbols

Irritant (Xi)

GHS Signal Word

Warning

MSDS Link

Download link

Product Information

Mol. Weight

mol wt 157.06 by atom % calculation

Isotopic Purity

99 atom % 13C

Empirical Formula (Hill Notation)

13C6C2H9NO2

Sigma Aldrich

597058

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:134710