(E)-N-({3-methyl-[1,2]oxazolo[5,4-b]pyridin-5-yl}methylidene)hydroxylamine

• ChemBase ID: 256331
• Molecular Formular: C8H7N3O2
• Molecular Mass: 177.16008
• Monoisotopic Mass: 177.05382648
• SMILES: c12c(onc1C)ncc(c2)/C=N/O
• Canonical SMILES: Cc1noc2c1cc(/C=N/O)cn2
• InChI: InChI=1S/C8H7N3O2/c1-5-7-2-6(4-10-12)3-9-8(7)13-11-5/h2-4,12H,1H3/b10-4+
• InChIKey: PCLLMIDSQFJYSA-ONNFQVAWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-({3-methyl-[1,2]oxazolo[5,4-b]pyridin-5-yl}methylidene)hydroxylamine
• IUPAC Traditional name: (E)-N-({3-methyl-[1,2]oxazolo[5,4-b]pyridin-5-yl}methylidene)hydroxylamine
• Synonyms: 3-methylisoxazolo[5,4-b]pyridine-5-carbaldehyde oxime

Database IDs

• MDL Number: MFCD10686853
• PubChem SID: 164312241
• PubChem CID: 43810628

CALCULATED PROPERTIES

• Acid pKa: 9.250085
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.35967064
• LogD (pH = 7.4): 0.35374454
• Log P: 0.35981104
• Molar Refractivity: 46.6206 cm^3
• Polarizability: 17.322796 Å^3
• Polar Surface Area: 71.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.343

Product Information

• Purity: 95%