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

• ChemBase ID: 136352
• Molecular Formular: C13H19NO3
• Molecular Mass: 237.29486
• Monoisotopic Mass: 237.13649347
• SMILES: CN1CCC(CC1)(c1ccccc1)C(=O)O.O
• Canonical SMILES: CN1CCC(CC1)(C(=O)O)c1ccccc1.O
• 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-phenylpiperidine-4-carboxylic acid hydrate
• IUPAC Traditional name: pethidinic acid hydrate
• Synonyms: 1-Methyl-4-phenylpiperidine-4-carboxylic acid hydrate

Database IDs

• MDL Number: MFCD18071214
• PubChem SID: 162230622
• PubChem CID: 53398836

CALCULATED PROPERTIES

• Acid pKa: 4.0650926
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7876436
• LogD (pH = 7.4): -0.7810391
• Log P: -0.7775153
• Molar Refractivity: 62.966 cm^3
• Polarizability: 24.522167 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338

Product Information

• Empirical Formula (Hill Notation): C13H19NO3

DETAILS

Sigma Aldrich - CBR00720

Other Notes
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Legal Information
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