4-tert-butylazepane

• ChemBase ID: 60204
• Molecular Formular: C10H21N
• Molecular Mass: 155.28044
• Monoisotopic Mass: 155.16739968
• SMILES: C(C1CCNCCC1)(C)(C)C
• Canonical SMILES: CC(C1CCNCCC1)(C)C
• InChI: InChI=1S/C10H21N/c1-10(2,3)9-5-4-7-11-8-6-9/h9,11H,4-8H2,1-3H3
• InChIKey: LAHPNGGYIWAYMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butylazepane
• IUPAC Traditional name: 4-tert-butylazepane
• Synonyms: 4-(1,1-Dimethylethyl)hexahydro-1H-azepine; 4-tert-Butylazepane; 4-tert-Butyl-1-azacycloheptane; 4-tert-Butylazepane

Database IDs

• CAS Number: 78813-90-8
• MDL Number: MFCD12174731
• PubChem SID: 162025945
• PubChem CID: 22764270

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.8158775
• LogD (pH = 7.4): -0.5203874
• Log P: 2.4207103
• Molar Refractivity: 49.6097 cm^3
• Polarizability: 19.986317 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.34

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%

DETAILS

Toronto Research Chemicals - B690600

A heterocyclic compound used in the preparation of pharmaceuticals used as modulators of Wnt/β-catenin activity.