(5-nitrofuran-2-yl)methanamine hydrochloride

• ChemBase ID: 267974
• Molecular Formular: C5H7ClN2O3
• Molecular Mass: 178.57368
• Monoisotopic Mass: 178.01451977
• SMILES: c1([N+](=O)[O-])oc(cc1)CN.Cl
• Canonical SMILES: NCc1ccc(o1)[N+](=O)[O-].Cl
• InChI: InChI=1S/C5H6N2O3.ClH/c6-3-4-1-2-5(10-4)7(8)9;/h1-2H,3,6H2;1H
• InChIKey: MAALQEAIGGQPGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-nitrofuran-2-yl)methanamine hydrochloride
• IUPAC Traditional name: (5-nitrofuran-2-yl)methanamine hydrochloride
• Synonyms: (5-nitrofuran-2-yl)methanamine hydrochloride

Database IDs

• MDL Number: MFCD16547695
• PubChem SID: 164323884
• PubChem CID: 47003181

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1112976
• LogD (pH = 7.4): -0.41926244
• Log P: 0.1885361
• Molar Refractivity: 33.5003 cm^3
• Polarizability: 12.557594 Å^3
• Polar Surface Area: 84.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 0.013

Product Information

• Purity: 95%