4-(aminomethyl)-2,5-dimethylfuran-3-carboxylic acid hydrochloride

• ChemBase ID: 14617
• Molecular Formular: C8H12ClNO3
• Molecular Mass: 205.63878
• Monoisotopic Mass: 205.05057093
• SMILES: c1(c(c(oc1C)C)CN)C(=O)O.Cl
• Canonical SMILES: NCc1c(C)oc(c1C(=O)O)C.Cl
• InChI: InChI=1S/C8H11NO3.ClH/c1-4-6(3-9)7(8(10)11)5(2)12-4;/h3,9H2,1-2H3,(H,10,11);1H
• InChIKey: BXRWCNVMQAHJBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)-2,5-dimethylfuran-3-carboxylic acid hydrochloride
• IUPAC Traditional name: 4-(aminomethyl)-2,5-dimethylfuran-3-carboxylic acid hydrochloride
• Synonyms: 4-Aminomethyl-2,5-dimethyl-furan-3-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD06799743
• PubChem SID: 160977924
• PubChem CID: 45074884

CALCULATED PROPERTIES

• Acid pKa: 3.913707
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9747674
• LogD (pH = 7.4): -1.9778477
• Log P: -1.968837
• Molar Refractivity: 44.6004 cm^3
• Polarizability: 16.479101 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false