ethyl 4-(aminomethyl)-5-methylfuran-2-carboxylate hydrochloride

• ChemBase ID: 30253
• Molecular Formular: C9H14ClNO3
• Molecular Mass: 219.66536
• Monoisotopic Mass: 219.06622099
• SMILES: c1(oc(c(c1)CN)C)C(=O)OCC.Cl
• Canonical SMILES: CCOC(=O)c1cc(c(o1)C)CN.Cl
• InChI: InChI=1S/C9H13NO3.ClH/c1-3-12-9(11)8-4-7(5-10)6(2)13-8;/h4H,3,5,10H2,1-2H3;1H
• InChIKey: HFTHIKBKKVVFCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(aminomethyl)-5-methylfuran-2-carboxylate hydrochloride
• IUPAC Traditional name: ethyl 4-(aminomethyl)-5-methylfuran-2-carboxylate hydrochloride
• Synonyms: 4-Aminomethyl-5-methyl-furan-2-carboxylic acid ethyl ester hydrochloride

Database IDs

• MDL Number: MFCD02815371
• PubChem SID: 160993560
• PubChem CID: 46736379

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0895596
• LogD (pH = 7.4): -0.5960979
• Log P: 0.71910715
• Molar Refractivity: 48.8459 cm^3
• Polarizability: 18.623482 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false