4-(aminomethyl)-5-methylfuran-2-carboxylic acid

• ChemBase ID: 13299
• Molecular Formular: C7H9NO3
• Molecular Mass: 155.15126
• Monoisotopic Mass: 155.05824315
• SMILES: c1c(c(oc1C(=O)O)C)CN
• Canonical SMILES: NCc1cc(oc1C)C(=O)O
• InChI: InChI=1S/C7H9NO3/c1-4-5(3-8)2-6(11-4)7(9)10/h2H,3,8H2,1H3,(H,9,10)
• InChIKey: MEBKTEBPFCBDMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 436088-95-8
• MDL Number: MFCD03274774
• PubChem SID: 160976606
• PubChem CID: 795555

CALCULATED PROPERTIES

• Acid pKa: 2.8975496
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.247097
• LogD (pH = 7.4): -2.2571402
• Log P: -2.2467875
• Molar Refractivity: 39.3282 cm^3
• Polarizability: 14.729255 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