3-[(dimethylamino)methyl]-1-benzofuran-2-carboxylic acid hydrochloride

• ChemBase ID: 274424
• Molecular Formular: C12H14ClNO3
• Molecular Mass: 255.69746
• Monoisotopic Mass: 255.06622099
• SMILES: c1(c(oc2c1cccc2)C(=O)O)CN(C)C.Cl
• Canonical SMILES: CN(Cc1c(oc2c1cccc2)C(=O)O)C.Cl
• InChI: InChI=1S/C12H13NO3.ClH/c1-13(2)7-9-8-5-3-4-6-10(8)16-11(9)12(14)15;/h3-6H,7H2,1-2H3,(H,14,15);1H
• InChIKey: PWBSTLSGSWVEHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(dimethylamino)methyl]-1-benzofuran-2-carboxylic acid hydrochloride
• IUPAC Traditional name: 3-[(dimethylamino)methyl]-1-benzofuran-2-carboxylic acid hydrochloride
• Synonyms: 3-[(dimethylamino)methyl]-1-benzofuran-2-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD18838808
• PubChem SID: 164330334
• PubChem CID: 54593163

CALCULATED PROPERTIES

• Acid pKa: 2.7312772
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0799628
• LogD (pH = 7.4): -1.0886117
• Log P: -1.0798022
• Molar Refractivity: 60.5755 cm^3
• Polarizability: 24.086851 Å^3
• Polar Surface Area: 53.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C
• Hydrophobicity(logP): -0.291

Product Information

• Purity: 95%