(E)-N-(1H-indol-3-ylmethylidene)hydroxylamine

• ChemBase ID: 32189
• Molecular Formular: C9H8N2O
• Molecular Mass: 160.17262
• Monoisotopic Mass: 160.06366289
• SMILES: c1(c[nH]c2c1cccc2)/C=N/O
• Canonical SMILES: O/N=C/c1c[nH]c2c1cccc2
• InChI: InChI=1S/C9H8N2O/c12-11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10,12H/b11-6+
• InChIKey: BWEFEUTYNRSOKX-IZZDOVSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-(1H-indol-3-ylmethylidene)hydroxylamine; N-(1H-indol-3-ylmethylidene)hydroxylamine
• IUPAC Traditional name: (E)-N-(1H-indol-3-ylmethylidene)hydroxylamine; N-(1H-indol-3-ylmethylidene)hydroxylamine
• Synonyms: 1H-Indole-3-carbaldehyde oxime; 1H-Indole-3-carboxaldehyde oxime; 3-Indolaldehyde oxime; Indole-3-carboxaldoxime; Indole-3-carboxaldehyde Oxime; NSC 525800; 3-Indolaldehyde Oxime; 吲哚-3-甲醛肟

Database IDs

• CAS Number: 2592-05-4
• MDL Number: MFCD00022737
• PubChem SID: 160995496
• PubChem CID: 5310834

CALCULATED PROPERTIES

• Acid pKa: 10.847014
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7930063
• LogD (pH = 7.4): 1.7938228
• Log P: 1.7939899
• Molar Refractivity: 47.5502 cm^3
• Polarizability: 18.807108 Å^3
• Polar Surface Area: 48.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Dichloromethane; Ethanol; Ethyl Acetate; Methanol
• Apperance: Red Solid
• Melting Point: 193 - 195 °C; 193-195°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: >95%; 97%

DETAILS

Toronto Research Chemicals - I577400

Intermediate in the preparation of Brassinin.

REFERENCES

• Pedras, M., et al.: Bioorg. Med. Chem., 11, 3115 (2003)