N-[(4-methoxyphenyl)methyl]-7-nitro-2,1,3-benzoxadiazol-4-amine

• ChemBase ID: 102852
• Molecular Formular: C14H12N4O4
• Molecular Mass: 300.26948
• Monoisotopic Mass: 300.08585488
• SMILES: COc1ccc(CNc2ccc(c3nonc23)[N+](=O)[O-])cc1
• Canonical SMILES: COc1ccc(cc1)CNc1ccc(c2c1non2)[N+](=O)[O-]
• InChI: InChI=1S/C14H12N4O4/c1-21-10-4-2-9(3-5-10)8-15-11-6-7-12(18(19)20)14-13(11)16-22-17-14/h2-7,15H,8H2,1H3
• InChIKey: IENONFJSMWUIQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methoxyphenyl)methyl]-7-nitro-2,1,3-benzoxadiazol-4-amine
• IUPAC Traditional name: N-[(4-methoxyphenyl)methyl]-7-nitro-2,1,3-benzoxadiazol-4-amine
• Synonyms: 4-(4-Methoxybenzylamino)-7-nitro-2,1,3-benzoxadiazole; 7-(p-METHOXYBENZYLAMINO)-4-NITROBENZ-2-OXA-1,3-DIAZOLE; MBD; 4-(4-Methoxybenzylamino)-7-nitrobenzofurazan; 4-(4-Methoxybenzylamino)-7-nitrobenzofurazan

Database IDs

• CAS Number: 33984-50-8
• EC Number: 251-775-9
• MDL Number: MFCD00042778
• Beilstein Number: 1151390
• PubChem SID: 24897041; 162090092
• PubChem CID: 99555

CALCULATED PROPERTIES

• Acid pKa: 13.283022
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.3028326
• LogD (pH = 7.4): 2.3028321
• Log P: 2.3028326
• Molar Refractivity: 80.7291 cm^3
• Polarizability: 29.967117 Å^3
• Polar Surface Area: 106.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178-182 °C
• Fluorescence: λex 460 nm; λem 530 nm in ethanol

Safety Information

• Storage Condition: 0°C
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ~98%; ≥99.0% (HPLC)
• Grade: for fluorescence
• Empirical Formula (Hill Notation): C14H12N4O4

DETAILS

MP Biomedicals - 02103320

Crystalline
Purity: ~98%

Sigma Aldrich - M5760

Application
Fluorescent probe for hydrophobic (non-polar) regions in proteins and nucleoproteins.1

Sigma Aldrich - 64865

Application
Fluorescent probe for hydrophobic (non-polar) regions in proteins and nucleoproteins.1