5-[(dimethylamino)methyl]-2-methylfuran-3-carboxylic acid hydrochloride

• ChemBase ID: 268728
• Molecular Formular: C9H14ClNO3
• Molecular Mass: 219.66536
• Monoisotopic Mass: 219.06622099
• SMILES: c1(c(oc(c1)CN(C)C)C)C(=O)O.Cl
• Canonical SMILES: CN(Cc1oc(c(c1)C(=O)O)C)C.Cl
• InChI: InChI=1S/C9H13NO3.ClH/c1-6-8(9(11)12)4-7(13-6)5-10(2)3;/h4H,5H2,1-3H3,(H,11,12);1H
• InChIKey: SWOFKSLJZDLBHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(dimethylamino)methyl]-2-methylfuran-3-carboxylic acid hydrochloride
• IUPAC Traditional name: 5-[(dimethylamino)methyl]-2-methylfuran-3-carboxylic acid hydrochloride
• Synonyms: 5-[(dimethylamino)methyl]-2-methylfuran-3-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD16817428
• PubChem SID: 164324638
• PubChem CID: 50988477

CALCULATED PROPERTIES

• Acid pKa: 3.8035915
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8859472
• LogD (pH = 7.4): -1.93556
• Log P: -1.8827243
• Molar Refractivity: 49.3975 cm^3
• Polarizability: 18.378855 Å^3
• Polar Surface Area: 53.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): -1.176

Product Information

• Purity: 95%