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

• ChemBase ID: 30465
• Molecular Formular: C8H13ClN2O2
• Molecular Mass: 204.65402
• Monoisotopic Mass: 204.06655535
• SMILES: c1(C(=O)NCCCN)occc1.Cl
• Canonical SMILES: NCCCNC(=O)c1ccco1.Cl
• InChI: InChI=1S/C8H12N2O2.ClH/c9-4-2-5-10-8(11)7-3-1-6-12-7;/h1,3,6H,2,4-5,9H2,(H,10,11);1H
• InChIKey: CHRGEOMCBADCPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminopropyl)furan-2-carboxamide hydrochloride
• IUPAC Traditional name: N-(3-aminopropyl)furan-2-carboxamide hydrochloride
• Synonyms: Furan-2-carboxylic acid (3-amino-propyl)-amide hydrochloride

Database IDs

• MDL Number: MFCD11506454
• PubChem SID: 160993772
• PubChem CID: 46736408

CALCULATED PROPERTIES

• Acid pKa: 14.029621
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.6377501
• LogD (pH = 7.4): -2.9136558
• Log P: -0.62921524
• Molar Refractivity: 45.2392 cm^3
• Polarizability: 17.111168 Å^3
• Polar Surface Area: 68.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false