5-tert-butyl-2,3-dihydro-1H-isoindole-1,3-diimine

• ChemBase ID: 138192
• Molecular Formular: C12H15N3
• Molecular Mass: 201.2676
• Monoisotopic Mass: 201.1265975
• SMILES: CC(C)(C)c1ccc2c(c1)C(=N)NC2=N
• Canonical SMILES: N=C1NC(=N)c2c1cc(cc2)C(C)(C)C
• InChI: InChI=1S/C12H15N3/c1-12(2,3)7-4-5-8-9(6-7)11(14)15-10(8)13/h4-6H,1-3H3,(H3,13,14,15)
• InChIKey: QFTATDRGOXHSPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl-2,3-dihydro-1H-isoindole-1,3-diimine
• IUPAC Traditional name: 5-tert-butyl-2H-isoindole-1,3-diimine
• Synonyms: 5-tert-Butyl-1,3-diiminoisoindoline

Database IDs

• CAS Number: 52319-97-8
• MDL Number: MFCD00216601
• PubChem SID: 162232450; 24867108
• PubChem CID: 688253

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.29295778
• LogD (pH = 7.4): 1.8246653
• Log P: 2.3749022
• Molar Refractivity: 82.9247 cm^3
• Polarizability: 23.138203 Å^3
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229-232 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C12H15N3