1-(3,5-dimethyl-1H-pyrazol-4-yl)ethan-1-amine; oxalic acid

• ChemBase ID: 240053
• Molecular Formular: C9H15N3O4
• Molecular Mass: 229.2331
• Monoisotopic Mass: 229.10625598
• SMILES: c1(c([nH]nc1C)C)C(N)C.C(=O)(C(=O)O)O
• Canonical SMILES: CC(c1c(C)n[nH]c1C)N.OC(=O)C(=O)O
• InChI: InChI=1S/C7H13N3.C2H2O4/c1-4(8)7-5(2)9-10-6(7)3;3-1(4)2(5)6/h4H,8H2,1-3H3,(H,9,10);(H,3,4)(H,5,6)
• InChIKey: GPKVUYAZOREBSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dimethyl-1H-pyrazol-4-yl)ethan-1-amine; oxalic acid
• IUPAC Traditional name: 1-(3,5-dimethyl-1H-pyrazol-4-yl)ethanamine; oxalic acid
• Synonyms: 1-(3,5-dimethyl-1H-pyrazol-4-yl)ethan-1-amine; oxalic acid

Database IDs

• MDL Number: MFCD07781080
• PubChem SID: 164295963
• PubChem CID: 71756461

CALCULATED PROPERTIES

• Acid pKa: 15.020744
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.82022
• LogD (pH = 7.4): -1.761823
• Log P: 0.15070476
• Molar Refractivity: 42.3788 cm^3
• Polarizability: 15.863379 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.06

Product Information

• Purity: 95%