1-[3-amino-4-(piperidin-1-yl)phenyl]ethan-1-one

• ChemBase ID: 42224
• Molecular Formular: C13H18N2O
• Molecular Mass: 218.29482
• Monoisotopic Mass: 218.14191321
• SMILES: c1(N2CCCCC2)c(cc(C(=O)C)cc1)N
• Canonical SMILES: Nc1cc(ccc1N1CCCCC1)C(=O)C
• InChI: InChI=1S/C13H18N2O/c1-10(16)11-5-6-13(12(14)9-11)15-7-3-2-4-8-15/h5-6,9H,2-4,7-8,14H2,1H3
• InChIKey: XWGSSJKRNQYKBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-amino-4-(piperidin-1-yl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[3-amino-4-(piperidin-1-yl)phenyl]ethanone
• Synonyms: 1-(3-Amino-4-piperidinophenyl)-1-ethanone

Database IDs

• CAS Number: 30877-81-7
• MDL Number: MFCD00116065
• PubChem SID: 162046987
• PubChem CID: 2797335

CALCULATED PROPERTIES

• Acid pKa: 16.595848
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6529881
• LogD (pH = 7.4): 1.6602836
• Log P: 1.6603774
• Molar Refractivity: 67.7318 cm^3
• Polarizability: 24.820824 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 136 °C; 133-136°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%