methyl 3-(piperidin-2-yl)propanoate hydrochloride

• ChemBase ID: 143730
• Molecular Formular: C9H18ClNO2
• Molecular Mass: 207.69772
• Monoisotopic Mass: 207.1026065
• SMILES: COC(=O)CCC1CCCCN1.Cl
• Canonical SMILES: COC(=O)CCC1CCCCN1.Cl
• InChI: InChI=1S/C9H17NO2.ClH/c1-12-9(11)6-5-8-4-2-3-7-10-8;/h8,10H,2-7H2,1H3;1H
• InChIKey: KZOBDZOFSZULJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(piperidin-2-yl)propanoate hydrochloride
• IUPAC Traditional name: methyl 3-(piperidin-2-yl)propanoate hydrochloride
• Synonyms: Methyl 3-piperidin-2-ylpropanoate hydrochloride

Database IDs

• MDL Number: MFCD13193860
• PubChem SID: 162237947
• PubChem CID: 47000747

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.346453
• LogD (pH = 7.4): -1.5675381
• Log P: 0.86680603
• Molar Refractivity: 46.8137 cm^3
• Polarizability: 18.871552 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C9H18ClNO2

DETAILS

Sigma Aldrich - CBR00856

Other Notes
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Legal Information
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