ethyl 3-methylpiperidine-3-carboxylate hydrochloride

• ChemBase ID: 293044
• Molecular Formular: C9H18ClNO2
• Molecular Mass: 207.69772
• Monoisotopic Mass: 207.1026065
• SMILES: O=C(C1(C)CNCCC1)OCC.Cl
• Canonical SMILES: CCOC(=O)C1(C)CCCNC1.Cl
• InChI: InChI=1S/C9H17NO2.ClH/c1-3-12-8(11)9(2)5-4-6-10-7-9;/h10H,3-7H2,1-2H3;1H
• InChIKey: IPAHPPZMOMRABY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-methylpiperidine-3-carboxylate hydrochloride
• IUPAC Traditional name: ethyl 3-methylpiperidine-3-carboxylate hydrochloride
• Synonyms: Ethyl 3-methylpiperidine-3-carboxylate hydrochloride

Database IDs

• CAS Number: 176523-95-8
• MDL Number: MFCD15142861
• PubChem SID: 180678575
• PubChem CID: 69986294

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0631454
• LogD (pH = 7.4): -0.89690614
• Log P: 1.0948559
• Molar Refractivity: 46.94 cm^3
• Polarizability: 18.871552 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%