1-(2-aminoethyl)piperidin-2-one hydrobromide

• ChemBase ID: 18958
• Molecular Formular: C7H15BrN2O
• Molecular Mass: 223.1108
• Monoisotopic Mass: 222.03677511
• SMILES: C1CCC(=O)N(C1)CCN.Br
• Canonical SMILES: NCCN1CCCCC1=O.Br
• InChI: InChI=1S/C7H14N2O.BrH/c8-4-6-9-5-2-1-3-7(9)10;/h1-6,8H2;1H
• InChIKey: ZMHFJXWJOGRVRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethyl)piperidin-2-one hydrobromide
• IUPAC Traditional name: 1-(2-aminoethyl)piperidin-2-one hydrobromide
• Synonyms: 1-(2-Amino-ethyl)-piperidin-2-one hydrobromide

Database IDs

• MDL Number: MFCD08448112
• PubChem SID: 160982265
• PubChem CID: 45075197

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.6486173
• LogD (pH = 7.4): -2.44896
• Log P: -0.7083484
• Molar Refractivity: 39.7054 cm^3
• Polarizability: 15.631624 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false