methyl 3-amino-4-(morpholin-4-yl)benzoate

• ChemBase ID: 122121
• Molecular Formular: C12H16N2O3
• Molecular Mass: 236.26704
• Monoisotopic Mass: 236.11609238
• SMILES: c1(N2CCOCC2)c(cc(C(=O)OC)cc1)N
• Canonical SMILES: COC(=O)c1ccc(c(c1)N)N1CCOCC1
• InChI: InChI=1S/C12H16N2O3/c1-16-12(15)9-2-3-11(10(13)8-9)14-4-6-17-7-5-14/h2-3,8H,4-7,13H2,1H3
• InChIKey: QMPBGXKGFCGWPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-4-(morpholin-4-yl)benzoate
• IUPAC Traditional name: methyl 3-amino-4-(morpholin-4-yl)benzoate
• Synonyms: methyl 3-amino-4-morpholinobenzoate

Database IDs

• PubChem SID: 162216474
• PubChem CID: 3163393

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0368817
• LogD (pH = 7.4): 1.0373344
• Log P: 1.0373403
• Molar Refractivity: 66.2868 cm^3
• Polarizability: 24.381327 Å^3
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true