2-amino-1-(piperidin-1-yl)ethan-1-one hydrochloride

• ChemBase ID: 48704
• Molecular Formular: C7H15ClN2O
• Molecular Mass: 178.6598
• Monoisotopic Mass: 178.08729079
• SMILES: N1(C(=O)CN)CCCCC1.Cl
• Canonical SMILES: NCC(=O)N1CCCCC1.Cl
• InChI: InChI=1S/C7H14N2O.ClH/c8-6-7(10)9-4-2-1-3-5-9;/h1-6,8H2;1H
• InChIKey: OINZXLOVUKWACU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(piperidin-1-yl)ethan-1-one hydrochloride
• IUPAC Traditional name: 2-amino-1-(piperidin-1-yl)ethanone hydrochloride
• Synonyms: 2-amino-1-(piperidin-1-yl)ethan-1-one hydrochloride; 2-Amino-1-(1-piperidinyl)-1-ethanone hydrochloride

Database IDs

• CAS Number: 5437-48-9
• MDL Number: MFCD07366743
• PubChem SID: 162053467
• PubChem CID: 12291815

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.1446283
• LogD (pH = 7.4): -1.4605451
• Log P: -0.6566999
• Molar Refractivity: 39.761 cm^3
• Polarizability: 15.631624 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): -0.261

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%