methyl 5-[1-(dimethylamino)ethyl]furan-2-carboxylate

• ChemBase ID: 192163
• Molecular Formular: C10H15NO3
• Molecular Mass: 197.231
• Monoisotopic Mass: 197.10519335
• SMILES: c1(oc(cc1)C(=O)OC)C(N(C)C)C
• Canonical SMILES: COC(=O)c1ccc(o1)C(N(C)C)C
• InChI: InChI=1S/C10H15NO3/c1-7(11(2)3)8-5-6-9(14-8)10(12)13-4/h5-7H,1-4H3
• InChIKey: CEAFIEILCGUVOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[1-(dimethylamino)ethyl]furan-2-carboxylate
• IUPAC Traditional name: methyl 5-[1-(dimethylamino)ethyl]furan-2-carboxylate

Database IDs

• PubChem SID: 164248073
• PubChem CID: 3145405

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.1997074
• LogD (pH = 7.4): 0.56917214
• Log P: 1.3149424
• Molar Refractivity: 53.3132 cm^3
• Polarizability: 20.529604 Å^3
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: CH3I
• Classification: Derivatives & analogs of Natural Compounds