tert-butyl(4,4-diphenylbutan-2-yl)amine hydrochloride

• ChemBase ID: 155791
• Molecular Formular: C20H28ClN
• Molecular Mass: 317.89602
• Monoisotopic Mass: 317.19102758
• SMILES: CC(CC(c1ccccc1)c1ccccc1)NC(C)(C)C.Cl
• Canonical SMILES: CC(NC(C)(C)C)CC(c1ccccc1)c1ccccc1.Cl
• InChI: InChI=1S/C20H27N.ClH/c1-16(21-20(2,3)4)15-19(17-11-7-5-8-12-17)18-13-9-6-10-14-18;/h5-14,16,19,21H,15H2,1-4H3;1H
• InChIKey: RNGHAJVBYQPLAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl(4,4-diphenylbutan-2-yl)amine hydrochloride
• IUPAC Traditional name: terodiline hydrochloride
• Synonyms: Bicor; N-(1,1-Dimethylethyl)-alpha-methyl-gamma-phenylbenzenepropamine hydrochloride; Terodiline hydrochloride

Database IDs

• CAS Number: 7082-21-5
• MDL Number: MFCD00941402
• PubChem SID: 162249929
• PubChem CID: 23479

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9199173
• LogD (pH = 7.4): 2.227871
• Log P: 5.1561823
• Molar Refractivity: 91.53 cm^3
• Polarizability: 36.24393 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO: >20 mg/mL
• Apperance: white to off-white solid

Safety Information

• RTECS: UH9970000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-36-50
• Safety Statements: 26-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319-H400
• GHS Precautionary statements: P273-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3
• Storage Temperature: -20°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C20H27N·HCl

DETAILS

Sigma Aldrich - T4577

Biochem/physiol Actions
Terodiline hydrochloride is a non-selective calcium channel antagonist with anticholinergic and vasodilatory activity.