N-(3-aminopropyl)-3-methylfuran-2-carboxamide hydrochloride

• ChemBase ID: 277634
• Molecular Formular: C9H15ClN2O2
• Molecular Mass: 218.6806
• Monoisotopic Mass: 218.08220541
• SMILES: c1(C(=O)NCCCN)c(cco1)C.Cl
• Canonical SMILES: NCCCNC(=O)c1occc1C.Cl
• InChI: InChI=1S/C9H14N2O2.ClH/c1-7-3-6-13-8(7)9(12)11-5-2-4-10;/h3,6H,2,4-5,10H2,1H3,(H,11,12);1H
• InChIKey: ULAKSIUGQATIKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminopropyl)-3-methylfuran-2-carboxamide hydrochloride
• IUPAC Traditional name: N-(3-aminopropyl)-3-methylfuran-2-carboxamide hydrochloride
• Synonyms: N-(3-aminopropyl)-3-methylfuran-2-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD19982398
• PubChem SID: 164333544
• PubChem CID: 53532671

CALCULATED PROPERTIES

• Acid pKa: 14.560253
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.1243289
• LogD (pH = 7.4): -2.4002361
• Log P: -0.11579386
• Molar Refractivity: 50.2804 cm^3
• Polarizability: 18.868366 Å^3
• Polar Surface Area: 68.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 226°C
• Hydrophobicity(logP): 0.037

Product Information

• Purity: 95%