ethyl 7-amino-2H-1,3-benzodioxole-5-carboxylate

• ChemBase ID: 248770
• Molecular Formular: C10H11NO4
• Molecular Mass: 209.19864
• Monoisotopic Mass: 209.06880784
• SMILES: c12c(cc(C(=O)OCC)cc1N)OCO2
• Canonical SMILES: CCOC(=O)c1cc(N)c2c(c1)OCO2
• InChI: InChI=1S/C10H11NO4/c1-2-13-10(12)6-3-7(11)9-8(4-6)14-5-15-9/h3-4H,2,5,11H2,1H3
• InChIKey: JVDNNXIBLOPMEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 7-amino-2H-1,3-benzodioxole-5-carboxylate
• IUPAC Traditional name: ethyl 7-amino-2H-1,3-benzodioxole-5-carboxylate
• Synonyms: ethyl 7-amino-2H-1,3-benzodioxole-5-carboxylate

Database IDs

• MDL Number: MFCD17276553
• PubChem SID: 164304680
• PubChem CID: 63021770

CALCULATED PROPERTIES

• Acid pKa: 19.397627
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1275625
• LogD (pH = 7.4): 1.1278348
• Log P: 1.1278383
• Molar Refractivity: 53.2992 cm^3
• Polarizability: 20.2625 Å^3
• Polar Surface Area: 70.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68 - 70°C
• Hydrophobicity(logP): 1.916

Product Information

• Purity: 95%