3-chloro-4-(morpholine-4-carbonyl)aniline

• ChemBase ID: 260914
• Molecular Formular: C11H13ClN2O2
• Molecular Mass: 240.68612
• Monoisotopic Mass: 240.06655535
• SMILES: c1(C(=O)N2CCOCC2)c(cc(cc1)N)Cl
• Canonical SMILES: Nc1ccc(c(c1)Cl)C(=O)N1CCOCC1
• InChI: InChI=1S/C11H13ClN2O2/c12-10-7-8(13)1-2-9(10)11(15)14-3-5-16-6-4-14/h1-2,7H,3-6,13H2
• InChIKey: PFROQKWMWAATAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-(morpholine-4-carbonyl)aniline
• IUPAC Traditional name: 3-chloro-4-(morpholine-4-carbonyl)aniline
• Synonyms: 3-chloro-4-(morpholin-4-ylcarbonyl)aniline

Database IDs

• MDL Number: MFCD09044693
• PubChem SID: 164316824
• PubChem CID: 16772378

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8271495
• LogD (pH = 7.4): 0.8278476
• Log P: 0.82785654
• Molar Refractivity: 63.5095 cm^3
• Polarizability: 23.56996 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 207°C
• Hydrophobicity(logP): 0.795

Product Information

• Purity: 95%