1-[2-amino-5-(3-methylpiperidin-1-yl)phenyl]ethan-1-one

• ChemBase ID: 40386
• Molecular Formular: C14H20N2O
• Molecular Mass: 232.3214
• Monoisotopic Mass: 232.15756327
• SMILES: c1(cc(N2CC(CCC2)C)ccc1N)C(=O)C
• Canonical SMILES: CC1CCCN(C1)c1ccc(c(c1)C(=O)C)N
• InChI: InChI=1S/C14H20N2O/c1-10-4-3-7-16(9-10)12-5-6-14(15)13(8-12)11(2)17/h5-6,8,10H,3-4,7,9,15H2,1-2H3
• InChIKey: BWFZBTKGMUYYLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-amino-5-(3-methylpiperidin-1-yl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[2-amino-5-(3-methylpiperidin-1-yl)phenyl]ethanone
• Synonyms: 1-[2-Amino-5-(3-methylpiperidino)phenyl]-1-ethanone; 1-[2-Amino-5-(3-methylpiperidin-1-yl)phenyl]ethan-1-one; 2'-Amino-5'-(3-methylpiperidin-1-yl)acetophenone

Database IDs

• CAS Number: 886361-37-1
• MDL Number: MFCD08276954
• PubChem SID: 162045149
• PubChem CID: 18525975

CALCULATED PROPERTIES

• Acid pKa: 16.252266
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7465814
• LogD (pH = 7.4): 2.6359875
• Log P: 2.6753502
• Molar Refractivity: 72.2034 cm^3
• Polarizability: 26.66437 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85 °C; 83-85°C

Safety Information

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

Product Information

• Purity: >95%