4-(aminomethyl)-5-tert-butylfuran-2-carboxylic acid hydrochloride

• ChemBase ID: 30705
• Molecular Formular: C10H16ClNO3
• Molecular Mass: 233.69194
• Monoisotopic Mass: 233.08187106
• SMILES: c1(oc(cc1CN)C(=O)O)C(C)(C)C.Cl
• Canonical SMILES: NCc1cc(oc1C(C)(C)C)C(=O)O.Cl
• InChI: InChI=1S/C10H15NO3.ClH/c1-10(2,3)8-6(5-11)4-7(14-8)9(12)13;/h4H,5,11H2,1-3H3,(H,12,13);1H
• InChIKey: NAOBXCWAVCSSBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)-5-tert-butylfuran-2-carboxylic acid hydrochloride
• IUPAC Traditional name: 4-(aminomethyl)-5-tert-butylfuran-2-carboxylic acid hydrochloride
• Synonyms: 4-Aminomethyl-5-tert-butyl-furan-2-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD09759003
• PubChem SID: 160994012
• PubChem CID: 45156272

CALCULATED PROPERTIES

• Acid pKa: 2.8919585
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9815927
• LogD (pH = 7.4): -0.99234563
• Log P: -0.98131114
• Molar Refractivity: 52.7219 cm^3
• Polarizability: 20.209013 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false