ethyl 2-amino-4-methoxy-5-methylbenzoate

• ChemBase ID: 42802
• Molecular Formular: C11H15NO3
• Molecular Mass: 209.2417
• Monoisotopic Mass: 209.10519335
• SMILES: c1(c(cc(c(c1)C)OC)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(C)c(cc1N)OC
• InChI: InChI=1S/C11H15NO3/c1-4-15-11(13)8-5-7(2)10(14-3)6-9(8)12/h5-6H,4,12H2,1-3H3
• InChIKey: DHCQOODDCXZLKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-4-methoxy-5-methylbenzoate
• IUPAC Traditional name: ethyl 2-amino-4-methoxy-5-methylbenzoate
• Synonyms: Ethyl 2-amino-4-methoxy-5-methylbenzenecarboxylate

Database IDs

• MDL Number: MFCD11840958
• PubChem SID: 162047565
• PubChem CID: 40148007

CALCULATED PROPERTIES

• Acid pKa: 19.21568
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5101728
• LogD (pH = 7.4): 2.5103526
• Log P: 2.510355
• Molar Refractivity: 59.0367 cm^3
• Polarizability: 22.024014 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97 °C; 95-97°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%