1-[2-amino-5-(piperidin-1-yl)phenyl]ethan-1-one

• ChemBase ID: 40204
• Molecular Formular: C13H18N2O
• Molecular Mass: 218.29482
• Monoisotopic Mass: 218.14191321
• SMILES: c1(cc(N2CCCCC2)ccc1N)C(=O)C
• Canonical SMILES: CC(=O)c1cc(ccc1N)N1CCCCC1
• InChI: InChI=1S/C13H18N2O/c1-10(16)12-9-11(5-6-13(12)14)15-7-3-2-4-8-15/h5-6,9H,2-4,7-8,14H2,1H3
• InChIKey: KOJWMWIBEZYOOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-amino-5-(piperidin-1-yl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[2-amino-5-(piperidin-1-yl)phenyl]ethanone
• Synonyms: 1-(2-Amino-5-piperidinophenyl)-1-ethanone; 2-Amino-5-(piperidin-1-yl)acetophenone; 2-Acetyl-4-(piperidin-1-yl)aniline; 1-(3-Acetyl-4-aminophenyl)piperidine; 1-[2-Amino-5-(piperidin-1-yl)phenyl]ethan-1-one

Database IDs

• CAS Number: 60283-14-9
• MDL Number: MFCD08276934
• PubChem SID: 162044967
• PubChem CID: 13813688

CALCULATED PROPERTIES

• Acid pKa: 16.252357
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5279514
• LogD (pH = 7.4): 2.2834463
• Log P: 2.3103774
• Molar Refractivity: 67.7318 cm^3
• Polarizability: 24.820919 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 68 °C; 66-68°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%