1-methyl-4-phenylpiperidine-4-carboxylic acid hydrate|1-Methyl-4-phenylpiperidine-4-carboxylic acid hydrate|pethidinic acid hydrate

Molecular Formula

C₁₃H₁₉NO₃

Molecular Mass

237.29486

Exact Mass

237.13649347

InChI

InChI=1S/C13H17NO2.H2O/c1-14-9-7-13(8-10-14,12(15)16)11-5-3-2-4-6-11;/h2-6H,7-10H2,1H3,(H,15,16);1H2

InChIKey

ATGFHTDZSRABJZ-UHFFFAOYSA-N

Canonic Smiles

CN1CCC(CC1)(C(=O)O)c1ccccc1.O

Isomeric Smiles

CN1CCC(CC1)(c1ccccc1)C(=O)O.O

JChem

Acid pKa

4.0650926

H Acceptors

H Donor

LogD (pH = 5.5)

-0.7876436

LogD (pH = 7.4)

-0.7810391

Log P

-0.7775153

Molar Refractivity

62.966

Polarizability

24.522167

Polar Surface Area

40.54

Rotatable Bonds

Lipinski's Rule of Five

true

Commercial Catalog

Academic Data

IUPAC name

1-methyl-4-phenylpiperidine-4-carboxylic acid hydrate

Synonyms

1-Methyl-4-phenylpiperidine-4-carboxylic acid hydrate

IUPAC Traditional name

pethidinic acid hydrate

MDL Number

MFCD18071214

PubChem SID

162230622

PubChem CID

53398836

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 Signal Word

Warning

MSDS Link

Download link

GHS Precautionary statements

P305+P351+P338

German water hazard class

Safety Statements

European Hazard Symbols

Harmful (Xn)

GHS Hazard statements

H302-H319

Risk Statements

22-36

Product Information

Empirical Formula (Hill Notation)

C13H19NO3

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Sigma Aldrich

CBR00720

Other Notes
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Legal Information
Product of ChemBridge Corp.

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