methyl 4-amino-3-methoxybenzoate

• ChemBase ID: 42859
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: C(=O)(c1cc(c(cc1)N)OC)OC
• Canonical SMILES: COC(=O)c1ccc(c(c1)OC)N
• InChI: InChI=1S/C9H11NO3/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5H,10H2,1-2H3
• InChIKey: DJLFOMMCQBAMAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-amino-3-methoxybenzoate
• IUPAC Traditional name: methyl 4-amino-3-methoxybenzoate
• Synonyms: methyl 4-amino-3-methoxybenzenecarboxylate; Methyl 4-amino-3-methoxybenzoate; 2-Methoxy-4-(methoxycarbonyl)aniline; 2-Amino-5-(methoxycarbonyl)anisole; Methyl 4-amino-3-methoxybenzoate 98%

Database IDs

• CAS Number: 41608-64-4
• MDL Number: MFCD00017203
• PubChem SID: 162047622
• PubChem CID: 602411

CALCULATED PROPERTIES

• Acid pKa: 19.796646
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.98923856
• LogD (pH = 7.4): 0.9901144
• Log P: 0.99012554
• Molar Refractivity: 49.2469 cm^3
• Polarizability: 18.429155 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 131 °C; 128-131°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%