3-(hydroxyimino)-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 109610
• Molecular Formular: C8H6N2O2
• Molecular Mass: 162.14544
• Monoisotopic Mass: 162.04292744
• SMILES: O/N=C/1\C(=O)Nc2c1cccc2
• Canonical SMILES: O/N=C/1\C(=O)Nc2c1cccc2
• InChI: InChI=1S/C8H6N2O2/c11-8-7(10-12)5-3-1-2-4-6(5)9-8/h1-4,12H,(H,9,10,11)
• InChIKey: LNMAXZZQNSPQSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(hydroxyimino)-2,3-dihydro-1H-indol-2-one; (3Z)-3-(hydroxyimino)-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 3-(hydroxyimino)-1H-indol-2-one; (3Z)-3-(hydroxyimino)-1H-indol-2-one
• Synonyms: ISATIN-β-OXIME; (Z)-3-(hydroxyimino)indolin-2-one; beta-Isatoxime; Isatin-3-oxime; (3Z)-1H-indole-2,3-dione 3-oxime; 靛红-3-肟

Database IDs

• CAS Number: 607-28-3
• EC Number: 210-132-2
• MDL Number: MFCD00014568
• Beilstein Number: 136198
• PubChem SID: 162095194
• PubChem CID: 5351629

CALCULATED PROPERTIES

• Acid pKa: 6.083987
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8609144
• LogD (pH = 7.4): -0.3391698
• Log P: 0.96102333
• Molar Refractivity: 44.2967 cm^3
• Polarizability: 15.907499 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 242 - 244°C; ca 228°C dec.
• Hydrophobicity(logP): -0.822

Safety Information

• RTECS: NL7980000
• TSCA Listed: 否

Product Information

• Purity: 95%; 97%

DETAILS

MP Biomedicals - 05211814

MP Biomedicals Rare Chemical collection