methyl 2-amino-2-(3,4-dimethoxyphenyl)acetate

• ChemBase ID: 282781
• Molecular Formular: C11H15NO4
• Molecular Mass: 225.2411
• Monoisotopic Mass: 225.10010797
• SMILES: c1(C(C(=O)OC)N)cc(c(cc1)OC)OC
• Canonical SMILES: COC(=O)C(c1ccc(c(c1)OC)OC)N
• InChI: InChI=1S/C11H15NO4/c1-14-8-5-4-7(6-9(8)15-2)10(12)11(13)16-3/h4-6,10H,12H2,1-3H3
• InChIKey: WIJMSOUXCVCFNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-2-(3,4-dimethoxyphenyl)acetate
• IUPAC Traditional name: methyl 2-amino-2-(3,4-dimethoxyphenyl)acetate
• Synonyms: methyl 2-amino-2-(3,4-dimethoxyphenyl)acetate

Database IDs

• MDL Number: MFCD08678000
• PubChem SID: 180668312
• PubChem CID: 4567549

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.53361243
• LogD (pH = 7.4): 0.5518537
• Log P: 0.61950535
• Molar Refractivity: 58.0568 cm^3
• Polarizability: 23.19966 Å^3
• Polar Surface Area: 70.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.435

Product Information

• Purity: 95%