methyl 2-amino-3-methoxybenzoate

• ChemBase ID: 294824
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: COC(=O)c1c(N)c(OC)ccc1
• Canonical SMILES: COC(=O)c1cccc(c1N)OC
• InChI: InChI=1S/C9H11NO3/c1-12-7-5-3-4-6(8(7)10)9(11)13-2/h3-5H,10H2,1-2H3
• InChIKey: YJEZEMGLLFLMDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-3-methoxybenzoate
• IUPAC Traditional name: methyl 2-amino-3-methoxybenzoate
• Synonyms: Methyl 2-amino-3-methoxybenzoate

Database IDs

• CAS Number: 5121-34-6
• MDL Number: MFCD11113109
• PubChem SID: 180680355
• PubChem CID: 602320

CALCULATED PROPERTIES

• Acid pKa: 17.375626
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6398727
• LogD (pH = 7.4): 1.6401224
• Log P: 1.6401255
• Molar Refractivity: 49.2469 cm^3
• Polarizability: 18.431084 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%