3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 246089
• Molecular Formular: C14H14N2O4
• Molecular Mass: 274.27196
• Monoisotopic Mass: 274.09535694
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCCO2)cc1)C(=O)O
• Canonical SMILES: Cn1cc(c(n1)c1ccc2c(c1)OCCCO2)C(=O)O
• InChI: InChI=1S/C14H14N2O4/c1-16-8-10(14(17)18)13(15-16)9-3-4-11-12(7-9)20-6-2-5-19-11/h3-4,7-8H,2,5-6H2,1H3,(H,17,18)
• InChIKey: WGYBUURGUCPCNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carboxylic acid
• Synonyms: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD06660789
• PubChem SID: 164301999
• PubChem CID: 4961902

CALCULATED PROPERTIES

• LogD (pH = 7.4): -1.7466339
• Log P: 1.6648568
• Molar Refractivity: 82.8046 cm^3
• Polarizability: 28.342035 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.3761103
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.4561892

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 1.706

Product Information

• Purity: 95%