methyl 3-amino-4-ethoxybenzoate

• ChemBase ID: 50230
• Molecular Formular: C10H13NO3
• Molecular Mass: 195.21512
• Monoisotopic Mass: 195.08954328
• SMILES: C(=O)(c1cc(c(cc1)OCC)N)OC
• Canonical SMILES: CCOc1ccc(cc1N)C(=O)OC
• InChI: InChI=1S/C10H13NO3/c1-3-14-9-5-4-7(6-8(9)11)10(12)13-2/h4-6H,3,11H2,1-2H3
• InChIKey: YZNOKVXAKUGUQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-4-ethoxybenzoate
• IUPAC Traditional name: methyl 3-amino-4-ethoxybenzoate
• Synonyms: Methyl 3-amino-4-ethoxybenzoate

Database IDs

• MDL Number: MFCD09054784
• PubChem SID: 162054993
• PubChem CID: 28689876

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3458856
• LogD (pH = 7.4): 1.3469203
• Log P: 1.3469335
• Molar Refractivity: 53.9955 cm^3
• Polarizability: 20.263006 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false