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

• ChemBase ID: 144171
• Molecular Formular: C12H18N4O5
• Molecular Mass: 298.29512
• Monoisotopic Mass: 298.1277197
• SMILES: Cc1cnn(c1)CC(=O)O.Cc1cnn(c1)CC(=O)O.O
• Canonical SMILES: OC(=O)Cn1ncc(c1)C.OC(=O)Cn1ncc(c1)C.O
• InChI: InChI=1S/2C6H8N2O2.H2O/c2*1-5-2-7-8(3-5)4-6(9)10;/h2*2-3H,4H2,1H3,(H,9,10);1H2
• InChIKey: WOLSTKCKRNALDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2-(4-methyl-1H-pyrazol-1-yl)acetic acid) hydrate
• IUPAC Traditional name: bis((4-methylpyrazol-1-yl)acetic acid) hydrate
• Synonyms: (4-Methyl-1H-pyrazol-1-yl)acetic acid hemihydrate

Database IDs

• MDL Number: MFCD18071244
• PubChem SID: 162238388
• PubChem CID: 53398916

CALCULATED PROPERTIES

• Acid pKa: 3.702013
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4278094
• LogD (pH = 7.4): -2.9216547
• Log P: 0.26558104
• Molar Refractivity: 46.0872 cm^3
• Polarizability: 13.168877 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C12H18N4O5

DETAILS

Sigma Aldrich - CBR00959

Other Notes
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