methyl 2-amino-5-methoxybenzoate

• ChemBase ID: 67839
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: C(=O)(c1c(ccc(c1)OC)N)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)OC)N
• InChI: InChI=1S/C9H11NO3/c1-12-6-3-4-8(10)7(5-6)9(11)13-2/h3-5H,10H2,1-2H3
• InChIKey: MOVBJUGHBJJKOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-5-methoxybenzoate
• IUPAC Traditional name: methyl 2-amino-5-methoxybenzoate
• Synonyms: Methyl 2-amino-5-methoxybenzoate; 2-Amino-5-methoxybenzoic acid methyl ester; Methyl 2-amino-5-methoxybenzoate; 2-氨基-5-甲氧基苯甲酸甲酯

Database IDs

• CAS Number: 2475-80-1
• MDL Number: MFCD09038482
• PubChem SID: 162033574
• PubChem CID: 13052275

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.639298
• LogD (pH = 7.4): 1.6401151
• Log P: 1.6401255
• Molar Refractivity: 49.2469 cm^3
• Polarizability: 18.429081 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 32-33°C
• Hydrophobicity(logP): 2.179

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 95+%; 96%; 98%