ethyl 3-(aminomethyl)-1-benzofuran-2-carboxylate hydrochloride

• ChemBase ID: 268714
• Molecular Formular: C12H14ClNO3
• Molecular Mass: 255.69746
• Monoisotopic Mass: 255.06622099
• SMILES: c1(c(c2c(o1)cccc2)CN)C(=O)OCC.Cl
• Canonical SMILES: CCOC(=O)c1oc2c(c1CN)cccc2.Cl
• InChI: InChI=1S/C12H13NO3.ClH/c1-2-15-12(14)11-9(7-13)8-5-3-4-6-10(8)16-11;/h3-6H,2,7,13H2,1H3;1H
• InChIKey: LYUHVTQUTRQINZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(aminomethyl)-1-benzofuran-2-carboxylate hydrochloride
• IUPAC Traditional name: ethyl 3-(aminomethyl)-1-benzofuran-2-carboxylate hydrochloride
• Synonyms: ethyl 3-(aminomethyl)-1-benzofuran-2-carboxylate hydrochloride

Database IDs

• MDL Number: MFCD16622189
• PubChem SID: 164324624
• PubChem CID: 24199296

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3310215
• LogD (pH = 7.4): 0.06384579
• Log P: 1.5384237
• Molar Refractivity: 60.0239 cm^3
• Polarizability: 24.342636 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.152

Product Information

• Purity: 95%