11-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]undecanoic acid

• ChemBase ID: 156523
• Molecular Formular: C17H24N4O5
• Molecular Mass: 364.39626
• Monoisotopic Mass: 364.17466989
• SMILES: c1cc(c2c(c1NCCCCCCCCCCC(=O)O)non2)[N+](=O)[O-]
• Canonical SMILES: OC(=O)CCCCCCCCCCNc1ccc(c2c1non2)[N+](=O)[O-]
• InChI: InChI=1S/C17H24N4O5/c22-15(23)9-7-5-3-1-2-4-6-8-12-18-13-10-11-14(21(24)25)17-16(13)19-26-20-17/h10-11,18H,1-9,12H2,(H,22,23)
• InChIKey: YVOFHJLYHAWOSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]undecanoic acid
• IUPAC Traditional name: 11-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]undecanoic acid
• Synonyms: 11-(7-Nitro-2,1,3-benzoxadiazol-4-ylamino)undecanoic acid; 11-(7-Nitrobenzofurazan-4-ylamino)undecanoic acid

Database IDs

• CAS Number: 351002-77-2
• MDL Number: MFCD01863092
• Beilstein Number: 9013435
• PubChem SID: 162250660; 24886278
• PubChem CID: 3872842

CALCULATED PROPERTIES

• Acid pKa: 4.9520197
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 3.1958632
• LogD (pH = 7.4): 1.4367282
• Log P: 3.8516688
• Molar Refractivity: 97.3993 cm^3
• Polarizability: 36.813515 Å^3
• Polar Surface Area: 134.07 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMF: soluble; methanol: soluble
• Melting Point: 95 °C(lit.)
• Fluorescence: λex 466 nm; λem 530 nm in methanol

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: ≥98.0% (TLC)
• Grade: for fluorescence
• Empirical Formula (Hill Notation): C17H24N4O5