1-[2-amino-5-(4-hydroxypiperidin-1-yl)phenyl]ethan-1-one

• ChemBase ID: 40384
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 234.13682783
• SMILES: c1(cc(N2CCC(CC2)O)ccc1N)C(=O)C
• Canonical SMILES: OC1CCN(CC1)c1ccc(c(c1)C(=O)C)N
• InChI: InChI=1S/C13H18N2O2/c1-9(16)12-8-10(2-3-13(12)14)15-6-4-11(17)5-7-15/h2-3,8,11,17H,4-7,14H2,1H3
• InChIKey: NAFBULKKBNMPCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-amino-5-(4-hydroxypiperidin-1-yl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[2-amino-5-(4-hydroxypiperidin-1-yl)phenyl]ethanone
• Synonyms: 2'-Amino-5'-(4-hydroxypiperidin-1-yl)acetophenone; 2-Acetyl-4-(4-hydroxypiperidin-1-yl)aniline; 1-[2-Amino-5-(4-hydroxypiperidin-1-yl)phenyl]ethan-1-one; 1-[2-Amino-5-(4-hydroxypiperidino)phenyl]-1-ethanone

Database IDs

• CAS Number: 359841-43-3
• MDL Number: MFCD08276932
• PubChem SID: 162045147
• PubChem CID: 22483524

CALCULATED PROPERTIES

• Acid pKa: 15.142733
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.39012957
• LogD (pH = 7.4): 0.7702414
• Log P: 0.7780708
• Molar Refractivity: 69.3141 cm^3
• Polarizability: 25.442163 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186 °C; 184-186°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%