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

• ChemBase ID: 11578
• Molecular Formular: C8H12ClNO3
• Molecular Mass: 205.63878
• Monoisotopic Mass: 205.05057093
• SMILES: c1cc(oc1CN(C)C)C(=O)O.Cl
• Canonical SMILES: CN(Cc1ccc(o1)C(=O)O)C.Cl
• InChI: InChI=1S/C8H11NO3.ClH/c1-9(2)5-6-3-4-7(12-6)8(10)11;/h3-4H,5H2,1-2H3,(H,10,11);1H
• InChIKey: BQXSVTZUYFPXSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1185300-64-4
• MDL Number: MFCD06800602
• PubChem SID: 160974885
• PubChem CID: 45074770

CALCULATED PROPERTIES

• Acid pKa: 2.7118623
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1777294
• LogD (pH = 7.4): -2.232087
• Log P: -2.1784713
• Molar Refractivity: 44.1253 cm^3
• Polarizability: 16.62522 Å^3
• Polar Surface Area: 53.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false