methyl[(5-phenyl-1H-pyrazol-3-yl)methyl]amine; oxalic acid

• ChemBase ID: 143843
• Molecular Formular: C13H15N3O4
• Molecular Mass: 277.2759
• Monoisotopic Mass: 277.10625598
• SMILES: CNCc1cc([nH]n1)c1ccccc1.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.CNCc1n[nH]c(c1)c1ccccc1
• InChI: InChI=1S/C11H13N3.C2H2O4/c1-12-8-10-7-11(14-13-10)9-5-3-2-4-6-9;3-1(4)2(5)6/h2-7,12H,8H2,1H3,(H,13,14);(H,3,4)(H,5,6)
• InChIKey: PDMXQCURSULJKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(5-phenyl-1H-pyrazol-3-yl)methyl]amine; oxalic acid
• IUPAC Traditional name: methyl[(5-phenyl-1H-pyrazol-3-yl)methyl]amine; oxalic acid
• Synonyms: N-Methyl-1-(5-phenyl-1H-pyrazol-3-yl)methanamine oxalate

Database IDs

• MDL Number: MFCD09839058
• PubChem SID: 162238060
• PubChem CID: 50944344

CALCULATED PROPERTIES

• Acid pKa: 13.335372
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.2427877
• LogD (pH = 7.4): 0.45920414
• Log P: 1.484477
• Molar Refractivity: 57.4849 cm^3
• Polarizability: 23.36157 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C13H15N3O4

DETAILS

Sigma Aldrich - CBR00704

Other Notes
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