2-[methyl(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]acetohydrazide

• ChemBase ID: 158485
• Molecular Formular: C9H10N6O4
• Molecular Mass: 266.2135
• Monoisotopic Mass: 266.07635283
• SMILES: CN(CC(=O)NN)c1ccc(c2c1non2)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(c2c1non2)N(CC(=O)NN)C
• InChI: InChI=1S/C9H10N6O4/c1-14(4-7(16)11-10)5-2-3-6(15(17)18)9-8(5)12-19-13-9/h2-3H,4,10H2,1H3,(H,11,16)
• InChIKey: IDJGYEQXPMQJKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[methyl(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]acetohydrazide
• IUPAC Traditional name: 2-[methyl(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]acetohydrazide
• Synonyms: DBD-CO-Hz; 4-(N-Hydrazinocarbonylmethyl-N-methylamino)-7-nitro-benzofurazan; N-(7-Nitro-4-benzofurazanyl]sarcosinehydrazide; 2-[N-(7-Nitro-4-benzofurazanyl)methylamino]acethydrazide; 4-(N-肼羰甲基-N-甲氨基)-7-硝基苯并呋喃; N-(7-硝基-4-苯并呋吖基]肌氨酸肼; 2-[N-(7-硝基-4-苯并呋吖基)甲氨基]乙酰肼

Database IDs

• CAS Number: 221263-97-4
• MDL Number: MFCD02093433
• PubChem SID: 162252621; 24889225
• PubChem CID: 3428975

CALCULATED PROPERTIES

• Acid pKa: 11.502414
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.2552036
• LogD (pH = 7.4): -0.25418276
• Log P: -0.25413844
• Molar Refractivity: 66.279 cm^3
• Polarizability: 24.303488 Å^3
• Polar Surface Area: 143.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Fluorescence: λex 483 nm; λem 533 nm in acetonitrile

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (CHN)
• Grade: for fluorescence
• Empirical Formula (Hill Notation): C9H10N6O4

DETAILS

Sigma Aldrich - 89464

Other Notes
Derivatizing agent for fluorescence detection of carbonyl compounds with HPLC1