3-amino-1-(piperidin-1-yl)propan-1-one hydrochloride

• ChemBase ID: 18287
• Molecular Formular: C8H17ClN2O
• Molecular Mass: 192.68638
• Monoisotopic Mass: 192.10294085
• SMILES: C(=O)(N1CCCCC1)CCN.Cl
• Canonical SMILES: NCCC(=O)N1CCCCC1.Cl
• InChI: InChI=1S/C8H16N2O.ClH/c9-5-4-8(11)10-6-2-1-3-7-10;/h1-7,9H2;1H
• InChIKey: RVHHBMBLVNWNHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(piperidin-1-yl)propan-1-one hydrochloride
• IUPAC Traditional name: 3-amino-1-(piperidin-1-yl)propan-1-one hydrochloride
• Synonyms: 3-Amino-1-piperidin-1-yl-propan-1-one hydrochloride; 3-amino-1-(piperidin-1-yl)propan-1-one hydrochloride

Database IDs

• CAS Number: 221043-84-1
• MDL Number: MFCD08461913
• PubChem SID: 160981594
• PubChem CID: 17750344

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.3537388
• LogD (pH = 7.4): -2.1310015
• Log P: -0.41968718
• Molar Refractivity: 44.4604 cm^3
• Polarizability: 17.470844 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): -0.041

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%