bis(methyl({[4-(1H-pyrazol-1-yl)phenyl]methyl})amine); sulfuric acid

• ChemBase ID: 144390
• Molecular Formular: C22H28N6O4S
• Molecular Mass: 472.56052
• Monoisotopic Mass: 472.18927441
• SMILES: CNCc1ccc(cc1)n1cccn1.CNCc1ccc(cc1)n1cccn1.OS(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)O.CNCc1ccc(cc1)n1cccn1.CNCc1ccc(cc1)n1cccn1
• InChI: InChI=1S/2C11H13N3.H2O4S/c2*1-12-9-10-3-5-11(6-4-10)14-8-2-7-13-14;1-5(2,3)4/h2*2-8,12H,9H2,1H3;(H2,1,2,3,4)
• InChIKey: UDXCCWDDUNRIGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(methyl({[4-(1H-pyrazol-1-yl)phenyl]methyl})amine); sulfuric acid
• IUPAC Traditional name: bis(methyl({[4-(pyrazol-1-yl)phenyl]methyl})amine); sulfuric acid
• Synonyms: N-Methyl-1-[4-(1H-pyrazol-1-yl)phenyl]methanamine hemisulfate salt

Database IDs

• MDL Number: MFCD18428087
• PubChem SID: 162238605
• PubChem CID: 53398935

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5789086
• LogD (pH = 7.4): -0.63426113
• Log P: 1.6174132
• Molar Refractivity: 57.6677 cm^3
• Polarizability: 22.65301 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C22H28N6O4S

DETAILS

Sigma Aldrich - CBR00993

Analysis Note
may contain trace amounts of water
Other Notes
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