N-[(4E)-3,4-dihydro-2H-1-benzopyran-4-ylidene]hydroxylamine

• ChemBase ID: 253650
• Molecular Formular: C9H9NO2
• Molecular Mass: 163.17326
• Monoisotopic Mass: 163.06332853
• SMILES: c12/C(=N/O)/CCOc1cccc2
• Canonical SMILES: O/N=C/1\CCOc2c1cccc2
• InChI: InChI=1S/C9H9NO2/c11-10-8-5-6-12-9-4-2-1-3-7(8)9/h1-4,11H,5-6H2/b10-8+
• InChIKey: LOWLISSVPQGXNV-CSKARUKUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4E)-3,4-dihydro-2H-1-benzopyran-4-ylidene]hydroxylamine
• IUPAC Traditional name: N-[(4E)-2,3-dihydro-1-benzopyran-4-ylidene]hydroxylamine
• Synonyms: 3,4-dihydro-2H-1-benzopyran-4-hydroxylamine

Database IDs

• MDL Number: MFCD00463254
• PubChem SID: 164309560
• PubChem CID: 9673039

CALCULATED PROPERTIES

• Acid pKa: 7.069671
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3095479
• LogD (pH = 7.4): 0.8280602
• Log P: 1.3210436
• Molar Refractivity: 44.886 cm^3
• Polarizability: 17.20851 Å^3
• Polar Surface Area: 41.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.226

Product Information

• Purity: 95%