N-benzyl-7-nitro-2,1,3-benzoxadiazol-4-amine

• ChemBase ID: 70966
• Molecular Formular: C13H10N4O3
• Molecular Mass: 270.2435
• Monoisotopic Mass: 270.0752902
• SMILES: n1onc2c1c(ccc2[N+](=O)[O-])NCc1ccccc1
• Canonical SMILES: [O-][N+](=O)c1ccc(c2c1non2)NCc1ccccc1
• InChI: InChI=1S/C13H10N4O3/c18-17(19)11-7-6-10(12-13(11)16-20-15-12)14-8-9-4-2-1-3-5-9/h1-7,14H,8H2
• InChIKey: GZFKJMWBKTUNJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-7-nitro-2,1,3-benzoxadiazol-4-amine
• IUPAC Traditional name: N-benzyl-7-nitro-2,1,3-benzoxadiazol-4-amine
• Synonyms: 7-Benzylamino-4-nitrobenz-2-oxa-1,3-diazole; 4-Benzylamino-7-nitro-2,1,3-benzoxadiazole; BBD; Benzylamino-NBD; 4-Benzylamino-7-nitrobenzofurazan

Database IDs

• CAS Number: 18378-20-6
• EC Number: 242-261-5
• MDL Number: MFCD00038006
• Beilstein Number: 1148439
• PubChem SID: 162036674
• PubChem CID: 87615

CALCULATED PROPERTIES

• Acid pKa: 12.971779
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4605038
• LogD (pH = 7.4): 2.4605029
• Log P: 2.460504
• Molar Refractivity: 73.2617 cm^3
• Polarizability: 27.428596 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• 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: 95+%

DETAILS

Sigma Aldrich - B1889

Application
Fluorescent probe of proteins.