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

• ChemBase ID: 48239
• Molecular Formular: C13H18N2O3
• Molecular Mass: 250.29362
• Monoisotopic Mass: 250.13174245
• SMILES: c1(N2CCOCC2)c(cc(C(=O)OCC)cc1)N
• Canonical SMILES: CCOC(=O)c1ccc(c(c1)N)N1CCOCC1
• InChI: InChI=1S/C13H18N2O3/c1-2-18-13(16)10-3-4-12(11(14)9-10)15-5-7-17-8-6-15/h3-4,9H,2,5-8,14H2,1H3
• InChIKey: BFHAMNGFRPDRGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-amino-4-(morpholin-4-yl)benzoate
• IUPAC Traditional name: ethyl 3-amino-4-(morpholin-4-yl)benzoate
• Synonyms: Ethyl 3-amino-4-(4-morpholinyl)benzoate; ethyl 3-amino-4-morpholinobenzoate

Database IDs

• CAS Number: 71254-75-6
• MDL Number: MFCD00277379
• PubChem SID: 162053002
• PubChem CID: 2818618

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.393667
• LogD (pH = 7.4): 1.3941422
• Log P: 1.3941482
• Molar Refractivity: 71.0354 cm^3
• Polarizability: 26.21593 Å^3
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%