4-(aminomethyl)-2-methyl-5-(2-methylpropyl)furan-3-carboxylic acid hydrochloride

• ChemBase ID: 14791
• Molecular Formular: C11H18ClNO3
• Molecular Mass: 247.71852
• Monoisotopic Mass: 247.09752112
• SMILES: c1(c(c(oc1CC(C)C)C)C(=O)O)CN.Cl
• Canonical SMILES: NCc1c(CC(C)C)oc(c1C(=O)O)C.Cl
• InChI: InChI=1S/C11H17NO3.ClH/c1-6(2)4-9-8(5-12)10(11(13)14)7(3)15-9;/h6H,4-5,12H2,1-3H3,(H,13,14);1H
• InChIKey: YFUYATAFSLYBHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)-2-methyl-5-(2-methylpropyl)furan-3-carboxylic acid hydrochloride
• IUPAC Traditional name: 4-(aminomethyl)-2-methyl-5-(2-methylpropyl)furan-3-carboxylic acid hydrochloride
• Synonyms: 4-Aminomethyl-5-isobutyl-2-methyl-furan-3-carboxylic acid hydrochloride; 4-(Aminomethyl)-5-isobutyl-2-methyl-3-furoic acid hydrochloride

Database IDs

• MDL Number: MFCD04217183
• PubChem SID: 160978098
• PubChem CID: 2950061

CALCULATED PROPERTIES

• Acid pKa: 3.9131517
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7206182
• LogD (pH = 7.4): -0.72405213
• Log P: -0.71470535
• Molar Refractivity: 58.274 cm^3
• Polarizability: 21.966997 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false