{[(5E)-3-hydroxy-1-methyl-6-oxo-2,3,5,6-tetrahydro-1H-indol-5-ylidene]amino}urea

• ChemBase ID: 102124
• Molecular Formular: C10H12N4O3
• Molecular Mass: 236.22728
• Monoisotopic Mass: 236.09094026
• SMILES: CN1CC(O)C2=C/C(=N\NC(=O)N)/C(=O)C=C12
• Canonical SMILES: NC(=O)N/N=C/1\C=C2C(O)CN(C2=CC1=O)C
• InChI: InChI=1S/C10H12N4O3/c1-14-4-9(16)5-2-6(12-13-10(11)17)8(15)3-7(5)14/h2-3,9,16H,4H2,1H3,(H3,11,13,17)
• InChIKey: XSXCZNVKFKNLPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(5E)-3-hydroxy-1-methyl-6-oxo-2,3,5,6-tetrahydro-1H-indol-5-ylidene]amino}urea; [(3-hydroxy-1-methyl-6-oxo-2,3,5,6-tetrahydro-1H-indol-5-ylidene)amino]urea
• IUPAC Traditional name: [(5E)-3-hydroxy-1-methyl-6-oxo-2,3-dihydroindol-5-ylidene]aminourea; (3-hydroxy-1-methyl-6-oxo-2,3-dihydroindol-5-ylidene)aminourea
• Synonyms: 2-(1,2,3,6-tetrahydro-3-hydroxy-1-methyl-6-oxoindol-5-ylidene)-hydrazinecarboxamide; 3-Hydroxy-1-methyl-5,6-indolindione-5-semicarbazone; Adrenochrome monosemicarbazone; NSC 73742; Adrenochrome semicarbazone; Carbazochrome; ADRENOCHROME SEMICARBAZONE; 卡巴克络; 肾上腺色素缩氨脲

Database IDs

• CAS Number: 69-81-8
• EC Number: 200-717-0
• MDL Number: MFCD00130253
• PubChem SID: 24891027; 162088369
• PubChem CID: 5353473

CALCULATED PROPERTIES

• Acid pKa: 11.640178
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.2986517
• LogD (pH = 7.4): -1.2244635
• Log P: -1.2234083
• Molar Refractivity: 62.1557 cm^3
• Polarizability: 22.227823 Å^3
• Polar Surface Area: 108.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C, Protect from light
• RTECS: NM1925500
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

DETAILS

MP Biomedicals - 02100254

Crystalline

Sigma Aldrich - A5877

包装
1 g in glass bottle