5-methyl-1-[2-(oxan-2-yloxy)ethyl]-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 244021
• Molecular Formular: C12H18N2O4
• Molecular Mass: 254.28232
• Monoisotopic Mass: 254.12665707
• SMILES: c1(c(n(nc1)CCOC1OCCCC1)C)C(=O)O
• Canonical SMILES: OC(=O)c1cnn(c1C)CCOC1CCCCO1
• InChI: InChI=1S/C12H18N2O4/c1-9-10(12(15)16)8-13-14(9)5-7-18-11-4-2-3-6-17-11/h8,11H,2-7H2,1H3,(H,15,16)
• InChIKey: AAXWPWINDWOHQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1-[2-(oxan-2-yloxy)ethyl]-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 5-methyl-1-[2-(oxan-2-yloxy)ethyl]pyrazole-4-carboxylic acid
• Synonyms: 5-methyl-1-[2-(oxan-2-yloxy)ethyl]-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD22628427
• PubChem SID: 164299931
• PubChem CID: 71757393

CALCULATED PROPERTIES

• Acid pKa: 3.2753708
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1233637
• LogD (pH = 7.4): -2.3253658
• Log P: 0.98603344
• Molar Refractivity: 76.4443 cm^3
• Polarizability: 24.799635 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 0.929

Product Information

• Purity: 95%