3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 10909
• Molecular Formular: C12H10N2O4
• Molecular Mass: 246.2188
• Monoisotopic Mass: 246.06405681
• SMILES: c1(cc([nH]n1)C(=O)O)c1cc2c(cc1)OCCO2
• Canonical SMILES: OC(=O)c1[nH]nc(c1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C12H10N2O4/c15-12(16)9-6-8(13-14-9)7-1-2-10-11(5-7)18-4-3-17-10/h1-2,5-6H,3-4H2,(H,13,14)(H,15,16)
• InChIKey: ORKDEZMAVOKLOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2H-pyrazole-3-carboxylic acid
• Synonyms: 5-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2H-pyrazole-3-carboxylic acid; 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1{H}-pyrazole-5-carboxylic acid

Database IDs

• CAS Number: 299936-54-2
• MDL Number: MFCD02224144
• PubChem SID: 160974216
• PubChem CID: 847161

CALCULATED PROPERTIES

• Acid pKa: 3.4909098
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6037134
• LogD (pH = 7.4): -1.9780384
• Log P: 1.4012221
• Molar Refractivity: 62.6007 cm^3
• Polarizability: 24.751078 Å^3
• Polar Surface Area: 84.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.693

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%