methyl 2-amino-4-methoxybenzoate

• ChemBase ID: 272761
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: c1(c(cc(cc1)OC)N)C(=O)OC
• Canonical SMILES: COc1ccc(c(c1)N)C(=O)OC
• InChI: InChI=1S/C9H11NO3/c1-12-6-3-4-7(8(10)5-6)9(11)13-2/h3-5H,10H2,1-2H3
• InChIKey: CEKCJQBZVNIMLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-4-methoxybenzoate
• IUPAC Traditional name: methyl 2-amino-4-methoxybenzoate
• Synonyms: methyl 2-amino-4-methoxybenzoate

Database IDs

• MDL Number: MFCD06658470
• PubChem SID: 164328671
• PubChem CID: 12919999

CALCULATED PROPERTIES

• Acid pKa: 18.355581
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.640069
• LogD (pH = 7.4): 1.6401248
• Log P: 1.6401255
• Molar Refractivity: 49.2469 cm^3
• Polarizability: 18.429708 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78°C
• Hydrophobicity(logP): 2.179

Product Information

• Purity: 95%