1-benzyl-3-[3-(dimethyl-oxo-$l^{5}-azanyl)propoxy]-1H-indazole; but-2-enedioic acid

• ChemBase ID: 154286
• Molecular Formular: C23H27N3O6
• Molecular Mass: 441.47698
• Monoisotopic Mass: 441.1899856
• SMILES: C[N+](C)(CCCOc1c2ccccc2n(n1)Cc1ccccc1)[O-].C(=C\C(=O)O)/C(=O)O
• Canonical SMILES: [O-][N+](CCCOc1nn(c2c1cccc2)Cc1ccccc1)(C)C.OC(=O)/C=C/C(=O)O
• InChI: InChI=1S/C19H23N3O2.C4H4O4/c1-22(2,23)13-8-14-24-19-17-11-6-7-12-18(17)21(20-19)15-16-9-4-3-5-10-16;5-3(6)1-2-4(7)8/h3-7,9-12H,8,13-15H2,1-2H3;1-2H,(H,5,6)(H,7,8)
• InChIKey: QFAFNBZWRXPMSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-[3-(dimethyl-oxo-$l^{5}-azanyl)propoxy]-1H-indazole; but-2-enedioic acid
• IUPAC Traditional name: 1-benzyl-3-[3-(dimethyl-oxo-$l^{5}-azanyl)propoxy]indazole; butenedioic acid
• Synonyms: Benzydamine N-oxide hydrogen maleate

Database IDs

• CAS Number: 72962-60-8
• PubChem SID: 162248425
• PubChem CID: 71311834

CALCULATED PROPERTIES

• Acid pKa: 19.257645
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5325735
• LogD (pH = 7.4): 2.5354345
• Log P: 2.5354722
• Molar Refractivity: 107.6078 cm^3
• Polarizability: 37.55413 Å^3
• Polar Surface Area: 53.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: white to off-white
• Melting Point: 94-95 °C

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

• Empirical Formula (Hill Notation): C19H23N3O2·C4H4O4

DETAILS

Sigma Aldrich - UC440

Biochem/physiol Actions
CYP2C9 substrate