methyl 5-amino-2-(morpholin-4-yl)benzoate

• ChemBase ID: 42689
• Molecular Formular: C12H16N2O3
• Molecular Mass: 236.26704
• Monoisotopic Mass: 236.11609238
• SMILES: c1(c(N2CCOCC2)ccc(c1)N)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(N)ccc1N1CCOCC1
• InChI: InChI=1S/C12H16N2O3/c1-16-12(15)10-8-9(13)2-3-11(10)14-4-6-17-7-5-14/h2-3,8H,4-7,13H2,1H3
• InChIKey: UDCGGVAQNYMTAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-amino-2-(morpholin-4-yl)benzoate
• IUPAC Traditional name: methyl 5-amino-2-(morpholin-4-yl)benzoate
• Synonyms: Methyl 5-amino-2-morpholinobenzenecarboxylate; methyl 5-amino-2-morpholinobenzoate

Database IDs

• CAS Number: 83909-35-7
• MDL Number: MFCD00277666
• PubChem SID: 162047452
• PubChem CID: 2764549

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0025856
• LogD (pH = 7.4): 1.0368848
• Log P: 1.0373403
• Molar Refractivity: 66.2868 cm^3
• Polarizability: 24.381733 Å^3
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120 °C; 118-120°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%