ethyl 3-amino-1-benzofuran-2-carboxylate

• ChemBase ID: 34740
• Molecular Formular: C11H11NO3
• Molecular Mass: 205.20994
• Monoisotopic Mass: 205.07389322
• SMILES: c1(c(c2c(o1)cccc2)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1oc2c(c1N)cccc2
• InChI: InChI=1S/C11H11NO3/c1-2-14-11(13)10-9(12)7-5-3-4-6-8(7)15-10/h3-6H,2,12H2,1H3
• InChIKey: PWOARNMOPCOJEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-amino-1-benzofuran-2-carboxylate
• IUPAC Traditional name: ethyl 3-amino-1-benzofuran-2-carboxylate
• Synonyms: Ethyl 3-amino-1-benzofuran-2-carboxylate; 3-Aminobenzo[b]furan-2-carboxylic acid ethyl ester; Ethyl 3-aminobenzo[b]furan-2-carboxylate; Ethyl 3-aminobenzofuran-2-carboxylate; 3-氨基苯[±]呋喃-2-甲酸乙酯; 3-氨基苯并呋喃-2-甲酸乙酯

Database IDs

• CAS Number: 39786-35-1
• MDL Number: MFCD00641330
• PubChem SID: 160998047; 24883188
• PubChem CID: 2063537

CALCULATED PROPERTIES

• Acid pKa: 19.324547
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2337294
• LogD (pH = 7.4): 2.2337294
• Log P: 2.2337294
• Molar Refractivity: 56.2509 cm^3
• Polarizability: 22.113747 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77-81 °C(lit.); 77-81°C; 82 - 84°C
• Partition Coefficient: 1.56
• Hydrophobicity(logP): 3.213

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C11H11NO3

DETAILS

Sigma Aldrich - 642363

Packaging
5 g in glass bottle