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

• ChemBase ID: 253708
• Molecular Formular: C12H16N2O3
• Molecular Mass: 236.26704
• Monoisotopic Mass: 236.11609238
• SMILES: c1(cc(N2CCOCC2)ccc1N)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(ccc1N)N1CCOCC1
• InChI: InChI=1S/C12H16N2O3/c1-16-12(15)10-8-9(2-3-11(10)13)14-4-6-17-7-5-14/h2-3,8H,4-7,13H2,1H3
• InChIKey: QUFKDPNHPAIWCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-5-(morpholin-4-yl)benzoate
• IUPAC Traditional name: methyl 2-amino-5-(morpholin-4-yl)benzoate
• Synonyms: methyl 2-amino-5-morpholin-4-ylbenzoate

Database IDs

• CAS Number: 134050-76-3
• MDL Number: MFCD11099382
• PubChem SID: 164309618
• PubChem CID: 14983555

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6828331
• LogD (pH = 7.4): 1.6872832
• Log P: 1.6873403
• Molar Refractivity: 66.2868 cm^3
• Polarizability: 24.38165 Å^3
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C
• Hydrophobicity(logP): 2.037

Product Information

• Purity: 95%