1-(3-aminopiperidin-1-yl)ethan-1-one hydrochloride

• ChemBase ID: 144114
• Molecular Formular: C7H15ClN2O
• Molecular Mass: 178.6598
• Monoisotopic Mass: 178.08729079
• SMILES: CC(=O)N1CCCC(C1)N.Cl
• Canonical SMILES: NC1CCCN(C1)C(=O)C.Cl
• InChI: InChI=1S/C7H14N2O.ClH/c1-6(10)9-4-2-3-7(8)5-9;/h7H,2-5,8H2,1H3;1H
• InChIKey: OMUFVZFNUFHIMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-aminopiperidin-1-yl)ethan-1-one hydrochloride
• IUPAC Traditional name: 1-(3-aminopiperidin-1-yl)ethanone hydrochloride
• Synonyms: 1-Acetyl-3-piperidinamine hydrochloride; 1-Acetylpiperidin-3-amine hydrochloride

Database IDs

• CAS Number: 1018680-22-2
• MDL Number: MFCD14279879; MFCD09264572
• PubChem SID: 162238331
• PubChem CID: 44120467

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.8938026
• LogD (pH = 7.4): -2.892493
• Log P: -0.91435546
• Molar Refractivity: 39.4203 cm^3
• Polarizability: 15.631624 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%
• Empirical Formula (Hill Notation): C7H15ClN2O

DETAILS

Sigma Aldrich - CBR00904

Other Notes
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Legal Information
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