N-({2-chloroimidazo[1,2-a]pyridin-3-yl}methylidene)hydroxylamine

• ChemBase ID: 277108
• Molecular Formular: C8H6ClN3O
• Molecular Mass: 195.60574
• Monoisotopic Mass: 195.01993951
• SMILES: c1(n2c(nc1Cl)cccc2)/C=N/O
• Canonical SMILES: O/N=C/c1c(Cl)nc2n1cccc2
• InChI: InChI=1S/C8H6ClN3O/c9-8-6(5-10-13)12-4-2-1-3-7(12)11-8/h1-5,13H
• InChIKey: IMRFGXYMDKIJTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-chloroimidazo[1,2-a]pyridin-3-yl}methylidene)hydroxylamine
• IUPAC Traditional name: N-({2-chloroimidazo[1,2-a]pyridin-3-yl}methylidene)hydroxylamine
• Synonyms: N-({2-chloroimidazo[1,2-a]pyridin-3-yl}methylidene)hydroxylamine

Database IDs

• MDL Number: MFCD17257238
• PubChem SID: 164333018
• PubChem CID: 54594497

CALCULATED PROPERTIES

• Acid pKa: 9.940456
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.223251
• LogD (pH = 7.4): 1.2244661
• Log P: 1.2257545
• Molar Refractivity: 52.0857 cm^3
• Polarizability: 18.543402 Å^3
• Polar Surface Area: 49.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 1.673

Product Information

• Purity: 95%