methyl 3-amino-4,5-dimethoxybenzoate

• ChemBase ID: 279390
• Molecular Formular: C10H13NO4
• Molecular Mass: 211.21452
• Monoisotopic Mass: 211.0844579
• SMILES: c1(c(cc(C(=O)OC)cc1OC)N)OC
• Canonical SMILES: COC(=O)c1cc(OC)c(c(c1)N)OC
• InChI: InChI=1S/C10H13NO4/c1-13-8-5-6(10(12)15-3)4-7(11)9(8)14-2/h4-5H,11H2,1-3H3
• InChIKey: ZDURWSKEQGIEJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-4,5-dimethoxybenzoate
• IUPAC Traditional name: methyl 3-amino-4,5-dimethoxybenzoate
• Synonyms: methyl 3-amino-4,5-dimethoxybenzoate

Database IDs

• MDL Number: MFCD13704934
• PubChem SID: 164335300
• PubChem CID: 18958777

CALCULATED PROPERTIES

• Polarizability: 20.97657 Å^3
• Polar Surface Area: 70.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 19.753975
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8319345
• LogD (pH = 7.4): 0.83244777
• Log P: 0.8324543
• Molar Refractivity: 55.7101 cm^3

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 1.26

Product Information

• Purity: 95%