methyl 5-(3-aminophenyl)furan-2-carboxylate

• ChemBase ID: 142151
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: COC(=O)c1ccc(o1)c1cccc(c1)N
• Canonical SMILES: COC(=O)c1ccc(o1)c1cccc(c1)N
• InChI: InChI=1S/C12H11NO3/c1-15-12(14)11-6-5-10(16-11)8-3-2-4-9(13)7-8/h2-7H,13H2,1H3
• InChIKey: IZIZPLREWPTKFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(3-aminophenyl)furan-2-carboxylate
• IUPAC Traditional name: methyl 5-(3-aminophenyl)furan-2-carboxylate
• Synonyms: 5-(3-Aminophenyl)furan-2-carboxylic acid methyl ester; Methyl 5-(3-aminophenyl)furan-2-carboxylate; 5-(3-氨基苯基)呋喃-2-羧酸甲酯; 5-(3-氨苯基)呋喃-2-甲酸甲酯

Database IDs

• CAS Number: 54023-06-2
• MDL Number: MFCD06739568
• PubChem SID: 24883583; 162236381
• PubChem CID: 7148520

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.771233
• LogD (pH = 7.4): 1.7752188
• Log P: 1.77527
• Molar Refractivity: 60.1883 cm^3
• Polarizability: 23.711632 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102-106 °C(lit.)

Safety Information

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

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H11NO3

DETAILS

Sigma Aldrich - 648450

Packaging
1, 5 g in glass bottle