[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl](methyl)amine; sulfuric acid

• ChemBase ID: 143752
• Molecular Formular: C8H17N3O4S
• Molecular Mass: 251.30328
• Monoisotopic Mass: 251.09397704
• SMILES: Cc1cc(n(n1)CCNC)C.OS(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)O.CNCCn1nc(cc1C)C
• InChI: InChI=1S/C8H15N3.H2O4S/c1-7-6-8(2)11(10-7)5-4-9-3;1-5(2,3)4/h6,9H,4-5H2,1-3H3;(H2,1,2,3,4)
• InChIKey: ALYAUIAFRUKJRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl](methyl)amine; sulfuric acid
• IUPAC Traditional name: [2-(3,5-dimethylpyrazol-1-yl)ethyl](methyl)amine; sulfuric acid
• Synonyms: 2-(3,5-Dimethyl-1H-pyrazol-1-yl)-N-methylethanamine sulfate

Database IDs

• MDL Number: MFCD08062588
• PubChem SID: 162237969
• PubChem CID: 53398832

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.8360453
• LogD (pH = 7.4): -1.937002
• Log P: 0.36763394
• Molar Refractivity: 57.427 cm^3
• Polarizability: 17.628962 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C8H17N3O4S

DETAILS

Sigma Aldrich - CBR00716

Other Notes
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Legal Information
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