(E)-N-[(2-chloroquinolin-3-yl)methylidene]hydroxylamine

• ChemBase ID: 44058
• Molecular Formular: C10H7ClN2O
• Molecular Mass: 206.62838
• Monoisotopic Mass: 206.02469053
• SMILES: n1c(c(cc2c1cccc2)/C=N/O)Cl
• Canonical SMILES: O/N=C/c1cc2ccccc2nc1Cl
• InChI: InChI=1S/C10H7ClN2O/c11-10-8(6-12-14)5-7-3-1-2-4-9(7)13-10/h1-6,14H/b12-6+
• InChIKey: KTZXCDZMISQMMF-WUXMJOGZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-[(2-chloroquinolin-3-yl)methylidene]hydroxylamine; N-[(2-chloroquinolin-3-yl)methylidene]hydroxylamine
• IUPAC Traditional name: (E)-N-[(2-chloroquinolin-3-yl)methylidene]hydroxylamine; N-[(2-chloroquinolin-3-yl)methylidene]hydroxylamine
• Synonyms: 2-Chloro-3-quinolinecarbaldehyde oxime; 2-Chloroquinoline-3-carboxaldehyde oxime

Database IDs

• CAS Number: 93299-49-1
• MDL Number: MFCD00160598
• PubChem SID: 162048821
• PubChem CID: 6898723

CALCULATED PROPERTIES

• Acid pKa: 8.942822
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6769168
• LogD (pH = 7.4): 2.6648862
• Log P: 2.6771045
• Molar Refractivity: 56.2511 cm^3
• Polarizability: 22.124842 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151-152°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%