1-(4-amino-3-methylpiperidin-1-yl)ethan-1-one hydrochloride

• ChemBase ID: 242647
• Molecular Formular: C8H17ClN2O
• Molecular Mass: 192.68638
• Monoisotopic Mass: 192.10294085
• SMILES: N1(C(=O)C)CC(C(CC1)N)C.Cl
• Canonical SMILES: NC1CCN(CC1C)C(=O)C.Cl
• InChI: InChI=1S/C8H16N2O.ClH/c1-6-5-10(7(2)11)4-3-8(6)9;/h6,8H,3-5,9H2,1-2H3;1H
• InChIKey: ZCKLQZZIOMRCHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-amino-3-methylpiperidin-1-yl)ethan-1-one hydrochloride
• IUPAC Traditional name: 1-(4-amino-3-methylpiperidin-1-yl)ethanone hydrochloride
• Synonyms: 1-(4-amino-3-methylpiperidin-1-yl)ethan-1-one hydrochloride

Database IDs

• MDL Number: MFCD22566078
• PubChem SID: 164298557
• PubChem CID: 71757060

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.911777
• LogD (pH = 7.4): -3.374823
• Log P: -0.89243484
• Molar Refractivity: 44.0575 cm^3
• Polarizability: 17.470844 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.487

Product Information

• Purity: 95%