2-chloro-5-(morpholine-4-carbonyl)aniline

• ChemBase ID: 121162
• Molecular Formular: C11H13ClN2O2
• Molecular Mass: 240.68612
• Monoisotopic Mass: 240.06655535
• SMILES: C(=O)(N1CCOCC1)c1cc(c(cc1)Cl)N
• Canonical SMILES: O=C(c1ccc(c(c1)N)Cl)N1CCOCC1
• InChI: InChI=1S/C11H13ClN2O2/c12-9-2-1-8(7-10(9)13)11(15)14-3-5-16-6-4-14/h1-2,7H,3-6,13H2
• InChIKey: FUFNDXFDVSYZAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(morpholine-4-carbonyl)aniline
• IUPAC Traditional name: 2-chloro-5-(morpholine-4-carbonyl)aniline
• Synonyms: (3-amino-4-chlorophenyl)(morpholino)methanone; 2-chloro-5-(morpholin-4-ylcarbonyl)aniline

Database IDs

• CAS Number: 915920-83-1
• MDL Number: MFCD08691692
• PubChem SID: 162215515
• PubChem CID: 16489750

CALCULATED PROPERTIES

• Acid pKa: 19.933586
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8277716
• LogD (pH = 7.4): 0.82785547
• Log P: 0.82785654
• Molar Refractivity: 63.5095 cm^3
• Polarizability: 23.559473 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true