2-[(1,2,3,4,5,6-13C6)phenyl]-2-(piperidin-2-yl)acetic acid|(1,2,3,4,5,6-13C6)phenyl(piperidin-2-yl)acetic acid|Ritalinic acid-(pheny...

Molecular Formula

C₁₃H₁₇NO₂

Molecular Mass

225.23550903

Exact Mass

225.14605782

InChI

InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16)/i1+1,2+1,3+1,6+1,7+1,10+1

InChIKey

INGSNVSERUZOAK-QBTRQFLCSA-N

Canonic Smiles

OC(=O)C([13c]1[13cH][13cH][13cH][13cH][13cH]1)C1CCCCN1

Isomeric Smiles

[13cH]1[13cH][13cH][13c]([13cH][13cH]1)C(C1CCCCN1)C(=O)O

JChem

Acid pKa

3.734133

H Acceptors

H Donor

LogD (pH = 5.5)

-0.3683553

LogD (pH = 7.4)

-0.3631216

Log P

-0.36274523

Molar Refractivity

61.9591

Polarizability

24.522444

Polar Surface Area

49.33

Rotatable Bonds

Lipinski's Rule of Five

true

Commercial Catalog

Academic Data

IUPAC name

2-[(1,2,3,4,5,6-¹³C₆)phenyl]-2-(piperidin-2-yl)acetic acid

IUPAC Traditional name

(1,2,3,4,5,6-¹³C₆)phenyl(piperidin-2-yl)acetic acid

Synonyms

利太林酸（苯基-13C6）Ritalinic acid-(phenyl -13C6)

MDL Number

MFCD16621439

PubChem SID

162230535

PubChem CID

71309695

Product Information

Isotopic Purity

99 atom % 13C

Mol. Weight

mol wt 225.18 by atom % calculation

Empirical Formula (Hill Notation)

13C6C7H17NO2

Safety Information

Safety Statements

German water hazard class

European Hazard Symbols

Irritant (Xi)

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

MSDS Link

Download link

GHS Signal Word

Warning

GHS Precautionary statements

P305+P351+P338

GHS Hazard statements

H319

Risk Statements

Physical Property

Mass Shift

M+6

No Data Available

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No Data Available

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Sigma Aldrich

715921

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

IUPAC name

2-[(1,2,3,4,5,6-¹³C₆)phenyl]-2-(piperidin-2-yl)acetic acid

IUPAC Traditional name

(1,2,3,4,5,6-¹³C₆)phenyl(piperidin-2-yl)acetic acid

Synonyms

利太林酸（苯基-13C6）Ritalinic acid-(phenyl -13C6)

MDL Number

MFCD16621439

PubChem SID

162230535

PubChem CID

71309695

Product Information

Isotopic Purity

99 atom % 13C

Mol. Weight

mol wt 225.18 by atom % calculation

Empirical Formula (Hill Notation)

13C6C7H17NO2

Safety Information

Safety Statements

German water hazard class

European Hazard Symbols

Irritant (Xi)

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

MSDS Link

Download link

GHS Signal Word

Warning

GHS Precautionary statements

P305+P351+P338

GHS Hazard statements

H319

Risk Statements

Physical Property

Mass Shift

M+6

Sigma Aldrich

715921

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:136264