methyl 2-(piperidin-4-yl)propanoate hydrochloride

• ChemBase ID: 37852
• Molecular Formular: C9H18ClNO2
• Molecular Mass: 207.69772
• Monoisotopic Mass: 207.1026065
• SMILES: C1CNCCC1C(C(=O)OC)C.Cl
• Canonical SMILES: COC(=O)C(C1CCNCC1)C.Cl
• InChI: InChI=1S/C9H17NO2.ClH/c1-7(9(11)12-2)8-3-5-10-6-4-8;/h7-8,10H,3-6H2,1-2H3;1H
• InChIKey: PLZCCGDDTUGTFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(piperidin-4-yl)propanoate hydrochloride
• IUPAC Traditional name: methyl 2-(piperidin-4-yl)propanoate hydrochloride
• Synonyms: Methyl 2-piperidin-4-ylpropanoate hydrochloride

Database IDs

• MDL Number: MFCD12028368
• PubChem SID: 161001159
• PubChem CID: 46737042

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.473826
• LogD (pH = 7.4): -2.0162156
• Log P: 0.757714
• Molar Refractivity: 46.994 cm^3
• Polarizability: 18.871552 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false