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

• ChemBase ID: 14793
• Molecular Formular: C10H16ClNO3
• Molecular Mass: 233.69194
• Monoisotopic Mass: 233.08187106
• SMILES: c1(c(oc(c1)C(C)(C)C)C(=O)O)CN.Cl
• Canonical SMILES: NCc1cc(oc1C(=O)O)C(C)(C)C.Cl
• InChI: InChI=1S/C10H15NO3.ClH/c1-10(2,3)7-4-6(5-11)8(14-7)9(12)13;/h4H,5,11H2,1-3H3,(H,12,13);1H
• InChIKey: IYSPWPLCQJCUHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(aminomethyl)-5-tert-butylfuran-2-carboxylic acid hydrochloride
• IUPAC Traditional name: 3-(aminomethyl)-5-tert-butylfuran-2-carboxylic acid hydrochloride
• Synonyms: 3-Aminomethyl-5-tert-butyl-furan-2-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD04217489
• PubChem SID: 160978100
• PubChem CID: 2950429

CALCULATED PROPERTIES

• Acid pKa: 2.8262033
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.98147744
• LogD (pH = 7.4): -0.9928427
• Log P: -0.9812949
• Molar Refractivity: 52.7219 cm^3
• Polarizability: 20.209091 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