2-(1-methyl-1H-pyrazol-4-yl)-2-(morpholin-4-yl)acetic acid

• ChemBase ID: 286456
• Molecular Formular: C10H15N3O3
• Molecular Mass: 225.2444
• Monoisotopic Mass: 225.11134136
• SMILES: c1(cn(nc1)C)C(N1CCOCC1)C(=O)O
• Canonical SMILES: OC(=O)C(c1cnn(c1)C)N1CCOCC1
• InChI: InChI=1S/C10H15N3O3/c1-12-7-8(6-11-12)9(10(14)15)13-2-4-16-5-3-13/h6-7,9H,2-5H2,1H3,(H,14,15)
• InChIKey: CVNGWRQSROJTGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methyl-1H-pyrazol-4-yl)-2-(morpholin-4-yl)acetic acid
• IUPAC Traditional name: (1-methylpyrazol-4-yl)(morpholin-4-yl)acetic acid
• Synonyms: 2-(1-methyl-1H-pyrazol-4-yl)-2-(morpholin-4-yl)acetic acid

Database IDs

• MDL Number: MFCD12064824
• PubChem SID: 180671987
• PubChem CID: 43803217

CALCULATED PROPERTIES

• Acid pKa: 2.6280406
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1515982
• LogD (pH = 7.4): -3.4694622
• Log P: -1.8134723
• Molar Refractivity: 68.4085 cm^3
• Polarizability: 22.022041 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192°C
• Hydrophobicity(logP): -1.939

Product Information

• Purity: 95%