(E)-N-[(2-chloro-6-methoxyquinolin-3-yl)methylidene]hydroxylamine

• ChemBase ID: 44081
• Molecular Formular: C11H9ClN2O2
• Molecular Mass: 236.65436
• Monoisotopic Mass: 236.03525522
• SMILES: n1c(c(cc2c1ccc(c2)OC)/C=N/O)Cl
• Canonical SMILES: O/N=C/c1cc2cc(OC)ccc2nc1Cl
• InChI: InChI=1S/C11H9ClN2O2/c1-16-9-2-3-10-7(5-9)4-8(6-13-15)11(12)14-10/h2-6,15H,1H3/b13-6+
• InChIKey: OEUJWQZDVAFKIL-AWNIVKPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-[(2-chloro-6-methoxyquinolin-3-yl)methylidene]hydroxylamine; N-[(2-chloro-6-methoxyquinolin-3-yl)methylidene]hydroxylamine
• IUPAC Traditional name: (E)-N-[(2-chloro-6-methoxyquinolin-3-yl)methylidene]hydroxylamine; N-[(2-chloro-6-methoxyquinolin-3-yl)methylidene]hydroxylamine
• Synonyms: 2-Chloro-6-methoxy-3-quinolinecarbaldehyde oxime; 2-Chloro-6-methoxy-3-quinolinecarboxaldehyde oxime

Database IDs

• CAS Number: 93299-50-4
• MDL Number: MFCD04619496
• PubChem SID: 162048844
• PubChem CID: 6906554

CALCULATED PROPERTIES

• Acid pKa: 8.853328
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5192168
• LogD (pH = 7.4): 2.5044675
• Log P: 2.5194333
• Molar Refractivity: 62.7143 cm^3
• Polarizability: 24.641459 Å^3
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202 - 204 °C; 202-204°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%