2-(1-ethylpiperidin-4-yl)acetic acid hydrate

• ChemBase ID: 144287
• Molecular Formular: C9H19NO3
• Molecular Mass: 189.25206
• Monoisotopic Mass: 189.13649347
• SMILES: CCN1CCC(CC1)CC(=O)O.O
• Canonical SMILES: CCN1CCC(CC1)CC(=O)O.O
• InChI: InChI=1S/C9H17NO2.H2O/c1-2-10-5-3-8(4-6-10)7-9(11)12;/h8H,2-7H2,1H3,(H,11,12);1H2
• InChIKey: CMVKHEHORBNOEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-ethylpiperidin-4-yl)acetic acid hydrate
• IUPAC Traditional name: (1-ethylpiperidin-4-yl)acetic acid hydrate
• Synonyms: (1-Ethylpiperidin-4-yl)acetic acid hydrate

Database IDs

• MDL Number: MFCD13193934
• PubChem SID: 162238502
• PubChem CID: 53398940

CALCULATED PROPERTIES

• Acid pKa: 4.5275235
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.953946
• LogD (pH = 7.4): -1.922008
• Log P: -1.9203986
• Molar Refractivity: 47.6937 cm^3
• Polarizability: 18.621471 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C9H19NO3

DETAILS

Sigma Aldrich - CBR00999

Analysis Note
may contain up to 1 eq water
Other Notes
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Legal Information
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