N-ethyl-2-(hydroxymethyl)piperidine-1-carboxamide

• ChemBase ID: 51202
• Molecular Formular: C9H18N2O2
• Molecular Mass: 186.25142
• Monoisotopic Mass: 186.13682783
• SMILES: N1(C(=O)NCC)C(CO)CCCC1
• Canonical SMILES: CCNC(=O)N1CCCCC1CO
• InChI: InChI=1S/C9H18N2O2/c1-2-10-9(13)11-6-4-3-5-8(11)7-12/h8,12H,2-7H2,1H3,(H,10,13)
• InChIKey: IIKRAQURLLQFKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-2-(hydroxymethyl)piperidine-1-carboxamide
• IUPAC Traditional name: N-ethyl-2-(hydroxymethyl)piperidine-1-carboxamide
• Synonyms: N-Ethyl-2-(hydroxymethyl)piperidine-1-carboxamide

Database IDs

• MDL Number: MFCD12141719
• PubChem SID: 162055965
• PubChem CID: 19261733

CALCULATED PROPERTIES

• Acid pKa: 14.974595
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.11596668
• LogD (pH = 7.4): -0.115966536
• Log P: -0.11596652
• Molar Refractivity: 50.6858 cm^3
• Polarizability: 19.568089 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%