methyl 5-amino-2-methoxybenzoate

• ChemBase ID: 88144
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: O(C(=O)c1c(ccc(c1)N)OC)C
• Canonical SMILES: COC(=O)c1cc(N)ccc1OC
• InChI: InChI=1S/C9H11NO3/c1-12-8-4-3-6(10)5-7(8)9(11)13-2/h3-5H,10H2,1-2H3
• InChIKey: PSCXCIPPRCFAAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 22802-67-1
• PubChem SID: 162075176
• PubChem CID: 89843

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.98377717
• LogD (pH = 7.4): 0.9900451
• Log P: 0.99012554
• Molar Refractivity: 49.2469 cm^3
• Polarizability: 18.429958 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Harmful/Light Sensitive/Keep Cold

Product Information

• Purity: 98%