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

• ChemBase ID: 41713
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: c1(cc(N2CCOCC2)ccc1N)C(=O)C
• Canonical SMILES: CC(=O)c1cc(ccc1N)N1CCOCC1
• InChI: InChI=1S/C12H16N2O2/c1-9(15)11-8-10(2-3-12(11)13)14-4-6-16-7-5-14/h2-3,8H,4-7,13H2,1H3
• InChIKey: QMVGRDDJOMFUJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 98440-50-7
• MDL Number: MFCD03787743
• PubChem SID: 162046476
• PubChem CID: 1480692

CALCULATED PROPERTIES

• Acid pKa: 16.250774
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2300569
• LogD (pH = 7.4): 1.2413647
• Log P: 1.2415107
• Molar Refractivity: 64.6643 cm^3
• Polarizability: 23.674833 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 105 °C; 104-105°C

Safety Information

• Storage Warning: Harmful/Irritant/Air Sensitive/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%