bis(methyl(2-methyl-1-phenylpropan-2-yl)amine); sulfuric acid

• ChemBase ID: 153340
• Molecular Formular: C22H36N2O4S
• Molecular Mass: 424.59724
• Monoisotopic Mass: 424.23957864
• SMILES: CC(C)(Cc1ccccc1)NC.CC(C)(Cc1ccccc1)NC.OS(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)O.CNC(Cc1ccccc1)(C)C.CNC(Cc1ccccc1)(C)C
• InChI: InChI=1S/2C11H17N.H2O4S/c2*1-11(2,12-3)9-10-7-5-4-6-8-10;1-5(2,3)4/h2*4-8,12H,9H2,1-3H3;(H2,1,2,3,4)
• InChIKey: DNKCFBJMFIUNRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(methyl(2-methyl-1-phenylpropan-2-yl)amine); sulfuric acid
• IUPAC Traditional name: bis(mephentermine); sulfuric acid
• Synonyms: N,α,α-Trimethylphenethylamine hemisulfate salt; Mephentermine hemisulfate salt

Database IDs

• CAS Number: 1212-72-2
• EC Number: 214-923-3
• MDL Number: MFCD00083413
• PubChem SID: 162247479; 24896864
• PubChem CID: 71611

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.7128204
• LogD (pH = 7.4): -0.22165447
• Log P: 2.5174077
• Molar Refractivity: 53.118 cm^3
• Polarizability: 21.058298 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: SI4030000
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25
• Safety Statements: 45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Linear Formula: C11H17N · 1/2H2SO4

DETAILS

Sigma Aldrich - M3656

Biochem/physiol Actions
α-adrenoceptor agonist.