methyl 4-formamido-3-methoxybenzoate

• ChemBase ID: 50763
• Molecular Formular: C10H11NO4
• Molecular Mass: 209.19864
• Monoisotopic Mass: 209.06880784
• SMILES: C(=O)(c1cc(c(NC=O)cc1)OC)OC
• Canonical SMILES: O=CNc1ccc(cc1OC)C(=O)OC
• InChI: InChI=1S/C10H11NO4/c1-14-9-5-7(10(13)15-2)3-4-8(9)11-6-12/h3-6H,1-2H3,(H,11,12)
• InChIKey: GBCVHNFCUTULQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-formamido-3-methoxybenzoate
• IUPAC Traditional name: methyl 4-formamido-3-methoxybenzoate
• Synonyms: Methyl 4-(formylamino)-3-methoxybenzenecarboxylate

Database IDs

• CAS Number: 700834-18-0
• MDL Number: MFCD09991719
• PubChem SID: 162055526
• PubChem CID: 23085082

CALCULATED PROPERTIES

• Acid pKa: 12.665274
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0080632
• LogD (pH = 7.4): 1.0080609
• Log P: 1.0080632
• Molar Refractivity: 54.919 cm^3
• Polarizability: 20.365925 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%