3-[(3-hydroxy-4-nitrosophenyl)(propyl)amino]propane-1-sulfonic acid

• ChemBase ID: 158023
• Molecular Formular: C12H18N2O5S
• Molecular Mass: 302.34672
• Monoisotopic Mass: 302.09364269
• SMILES: CCCN(CCCS(=O)(=O)O)c1ccc(c(c1)O)N=O
• Canonical SMILES: CCCN(c1ccc(c(c1)O)N=O)CCCS(=O)(=O)O
• InChI: InChI=1S/C12H18N2O5S/c1-2-6-14(7-3-8-20(17,18)19)10-4-5-11(13-16)12(15)9-10/h4-5,9,15H,2-3,6-8H2,1H3,(H,17,18,19)
• InChIKey: FNTOMPCYJCXKDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-hydroxy-4-nitrosophenyl)(propyl)amino]propane-1-sulfonic acid
• IUPAC Traditional name: 3-[(3-hydroxy-4-nitrosophenyl)(propyl)amino]propane-1-sulfonic acid
• Synonyms: 2-Nitroso-5-(N-propyl-3-sulfopropylamino)phenol; Nitroso-PSAP; 3-(3-Hydroxy-4-nitroso-N-propylanilino)propanesulfonic acid; 2-亚硝基-5-(N-丙基-3-磺丙氨基)苯酚; 亚硝基-PSAP; 3-(3-羟基-4-亚硝基-N-丙苯胺)丙磺酸

Database IDs

• CAS Number: 80459-15-0
• MDL Number: MFCD00043018
• PubChem SID: 24879862; 162252159
• PubChem CID: 3935797

CALCULATED PROPERTIES

• Acid pKa: -1.2063471
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.5542756
• LogD (pH = 7.4): -0.707577
• Log P: 0.67751926
• Molar Refractivity: 76.8652 cm^3
• Polarizability: 28.876345 Å^3
• Polar Surface Area: 107.27 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0%; ≥97.0% (CHN)
• Quality: for spectrophotometric det. of Fe(II)
• Empirical Formula (Hill Notation): C12H18N2O5S

DETAILS

Sigma Aldrich - 56040

Application
Reagent for the determination of Fe(II)-traces
General description
Visit our Titration Center to learn more.