4-(aminomethyl)-5-propylfuran-2-carboxylic acid hydrochloride

• ChemBase ID: 30704
• Molecular Formular: C9H14ClNO3
• Molecular Mass: 219.66536
• Monoisotopic Mass: 219.06622099
• SMILES: c1(oc(c(c1)CN)CCC)C(=O)O.Cl
• Canonical SMILES: CCCc1oc(cc1CN)C(=O)O.Cl
• InChI: InChI=1S/C9H13NO3.ClH/c1-2-3-7-6(5-10)4-8(13-7)9(11)12;/h4H,2-3,5,10H2,1H3,(H,11,12);1H
• InChIKey: OKSOVYSCXPRWPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)-5-propylfuran-2-carboxylic acid hydrochloride
• IUPAC Traditional name: 4-(aminomethyl)-5-propylfuran-2-carboxylic acid hydrochloride
• Synonyms: 4-Aminomethyl-5-propyl-furan-2-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD06001580
• PubChem SID: 160994011
• PubChem CID: 2967417

CALCULATED PROPERTIES

• Acid pKa: 2.8950565
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2800021
• LogD (pH = 7.4): -1.2903191
• Log P: -1.279704
• Molar Refractivity: 48.4532 cm^3
• Polarizability: 18.379646 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false