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

• ChemBase ID: 50644
• Molecular Formular: C9H9N3O
• Molecular Mass: 175.18726
• Monoisotopic Mass: 175.07456192
• SMILES: c1c(cnc2c1c(c[nH]2)/C=N/O)C
• Canonical SMILES: O/N=C/c1c[nH]c2c1cc(C)cn2
• InChI: InChI=1S/C9H9N3O/c1-6-2-8-7(5-12-13)4-11-9(8)10-3-6/h2-5,13H,1H3,(H,10,11)/b12-5+
• InChIKey: HFFLEBHLDYXIRV-LFYBBSHMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1198098-52-0
• MDL Number: MFCD13563092
• PubChem SID: 162055407
• PubChem CID: 46318190

CALCULATED PROPERTIES

• Acid pKa: 10.558632
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4259806
• LogD (pH = 7.4): 1.4564867
• Log P: 1.457201
• Molar Refractivity: 50.3871 cm^3
• Polarizability: 18.986929 Å^3
• Polar Surface Area: 61.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C9H9N3O

DETAILS

Sigma Aldrich - ADE001043

Other Notes
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