methyl 4-amino-2-methoxybenzoate

• ChemBase ID: 39707
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: c1(c(cc(cc1)N)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(cc1OC)N
• InChI: InChI=1S/C9H11NO3/c1-12-8-5-6(10)3-4-7(8)9(11)13-2/h3-5H,10H2,1-2H3
• InChIKey: YUPQMVSYNJQULF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-amino-2-methoxybenzoate
• IUPAC Traditional name: methyl 4-amino-2-methoxybenzoate
• Synonyms: Methyl 4-amino-2-methoxybenzenecarboxylate; Methyl 4-amino-2-methoxybenzoate; Methyl 4-amino-2-methoxybenzoate; 4-Amino-2-methoxybenzoic Acid Methyl Ester; 4-Amino-o-anisic Acid Methyl Ester; 2-Methoxy-4-aminobenzoic Acid Methyl Ester; 3-Methoxy-4-(methoxycarbonyl)aniline; Methyl 2-Methoxy-4-aminobenzoate; Methyl p-Amino-o-methoxybenzoate; 2-甲氧基-4-氨基苯甲酸甲酯; 4-氨基-2-甲氧基苯甲酸甲酯

Database IDs

• CAS Number: 27492-84-8
• EC Number: 248-494-9
• MDL Number: MFCD00017202
• PubChem SID: 161003014; 24883412
• PubChem CID: 168705

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9897618
• LogD (pH = 7.4): 0.990121
• Log P: 0.99012554
• Molar Refractivity: 49.2469 cm^3
• Polarizability: 18.430359 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Grey Solid
• Melting Point: 145-148°C; 147 - 150 °C; 147-150°C; 154-157°C; 154-157°C; 155-159 °C(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: >95%; 95%; 95+%; 97%; 98%
• Linear Formula: H2NC6H3(OCH3)CO2CH3

DETAILS

Sigma Aldrich - 647616

Packaging
5, 25 g in glass bottle

Toronto Research Chemicals - M286860

An intermediate in the synthesis of Metoclopramide.

REFERENCES

• Murakami, M., et al.: Chem. Pharm. Bull., 19, 1696 (1971)