N'-hydroxy-2,3-dihydro-1-benzofuran-5-carboximidamide

• ChemBase ID: 74004
• Molecular Formular: C9H10N2O2
• Molecular Mass: 178.1879
• Monoisotopic Mass: 178.07422757
• SMILES: O1CCc2c1ccc(c2)/C(=N/O)/N
• Canonical SMILES: O/N=C(/c1ccc2c(c1)CCO2)\N
• InChI: InChI=1S/C9H10N2O2/c10-9(11-12)7-1-2-8-6(5-7)3-4-13-8/h1-2,5,12H,3-4H2,(H2,10,11)
• InChIKey: KGLRLCNFJVSMCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-hydroxy-2,3-dihydro-1-benzofuran-5-carboximidamide
• IUPAC Traditional name: N'-hydroxy-2,3-dihydro-1-benzofuran-5-carboximidamide
• Synonyms: N'-hydroxy-2,3-dihydro-1-benzofuran-5-carboximidamide; 2,3-Dihydrobenzo[b]furan-5-amide oxime 95+%

Database IDs

• MDL Number: MFCD00728867; MFCD04035721
• PubChem SID: 162038923
• PubChem CID: 5703723

CALCULATED PROPERTIES

• Acid pKa: 9.882679
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.51794946
• LogD (pH = 7.4): 0.76633936
• Log P: 0.7727498
• Molar Refractivity: 48.853 cm^3
• Polarizability: 18.275373 Å^3
• Polar Surface Area: 67.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C; 215-217°C
• Hydrophobicity(logP): 1.078

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%