methyl 3-(piperidin-4-yl)propanoate hydrochloride

• ChemBase ID: 236294
• Molecular Formular: C9H18ClNO2
• Molecular Mass: 207.69772
• Monoisotopic Mass: 207.1026065
• SMILES: C(=O)(CCC1CCNCC1)OC.Cl
• Canonical SMILES: COC(=O)CCC1CCNCC1.Cl
• InChI: InChI=1S/C9H17NO2.ClH/c1-12-9(11)3-2-8-4-6-10-7-5-8;/h8,10H,2-7H2,1H3;1H
• InChIKey: AZXUUZJIMVNVCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(piperidin-4-yl)propanoate hydrochloride
• IUPAC Traditional name: methyl 3-(piperidin-4-yl)propanoate hydrochloride
• Synonyms: methyl 3-(piperidin-4-yl)propanoate hydrochloride

Database IDs

• MDL Number: MFCD13193859
• PubChem SID: 164292204
• PubChem CID: 49761244

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.5722916
• LogD (pH = 7.4): -2.115965
• Log P: 0.6592964
• Molar Refractivity: 47.0205 cm^3
• Polarizability: 18.871552 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 0.942

Product Information

• Purity: 95%