ethyl 2-[(3Z)-piperidin-3-ylidene]acetate hydrochloride

• ChemBase ID: 797916
• Molecular Formular: C9H16ClNO2
• Molecular Mass: 205.68184
• Monoisotopic Mass: 205.08695644
• SMILES: Cl.O(C(=O)/C=C\1/CCCNC1)CC
• Canonical SMILES: CCOC(=O)/C=C\1/CCCNC1.Cl
• InChI: InChI=1S/C9H15NO2.ClH/c1-2-12-9(11)6-8-4-3-5-10-7-8;/h6,10H,2-5,7H2,1H3;1H/b8-6-
• InChIKey: GFIJKQHMXNKETO-PHZXCRFESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(3Z)-piperidin-3-ylidene]acetate hydrochloride
• IUPAC Traditional name: ethyl 2-[(3Z)-piperidin-3-ylidene]acetate hydrochloride
• Synonyms: (Z)-ethyl 2-(piperidin-3-ylidene)acetate hydrochloride

Database IDs

• CAS Number: 1358679-89-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.1314461
• LogD (pH = 7.4): -0.6731632
• Log P: 0.91494215
• Molar Refractivity: 47.8408 cm^3
• Polarizability: 18.6282 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%; 97%