5-(3-amino-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)-2-phenoxybenzene-1-sulfonic acid

• ChemBase ID: 146345
• Molecular Formular: C15H13N3O5S
• Molecular Mass: 347.34582
• Monoisotopic Mass: 347.05759153
• SMILES: c1ccc(cc1)Oc1ccc(cc1S(=O)(=O)O)N1C(=O)CC(=N1)N
• Canonical SMILES: NC1=NN(C(=O)C1)c1ccc(c(c1)S(=O)(=O)O)Oc1ccccc1
• InChI: InChI=1S/C15H13N3O5S/c16-14-9-15(19)18(17-14)10-6-7-12(13(8-10)24(20,21)22)23-11-4-2-1-3-5-11/h1-8H,9H2,(H2,16,17)(H,20,21,22)
• InChIKey: ZZSAILZSWKPTCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-amino-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)-2-phenoxybenzene-1-sulfonic acid
• IUPAC Traditional name: 5-(3-amino-5-oxo-4H-pyrazol-1-yl)-2-phenoxybenzenesulfonic acid
• Synonyms: 5-(3-Amino-5-oxo-2-pyrazolin-1-yl)-2-phenoxybenzenesulfonic acid; 5-(3-氨基-5-氧代-2-吡唑啉-1-基)-2-苯氧基苯磺酸

Database IDs

• CAS Number: 30479-81-3
• MDL Number: MFCD00134368
• PubChem SID: 24863130; 162240543
• PubChem CID: 2059994

CALCULATED PROPERTIES

• Acid pKa: -2.2396584
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.2457259
• LogD (pH = 7.4): -1.247883
• Log P: 0.70943695
• Molar Refractivity: 84.749 cm^3
• Polarizability: 33.18348 Å^3
• Polar Surface Area: 122.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 297 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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

Product Information

• Purity: 92%
• Grade: technical grade
• Empirical Formula (Hill Notation): C15H13N3O5S

DETAILS

Sigma Aldrich - 371793

Packaging
5, 25 g in glass bottle