2-isothiocyanato-2,3,3-trimethylbicyclo[2.2.1]heptane

• ChemBase ID: 179238
• Molecular Formular: C11H17NS
• Molecular Mass: 195.32438
• Monoisotopic Mass: 195.10817055
• SMILES: C1C2C(C(C(C1)C2)(N=C=S)C)(C)C
• Canonical SMILES: S=C=NC1(C)C2CCC(C1(C)C)C2
• InChI: InChI=1S/C11H17NS/c1-10(2)8-4-5-9(6-8)11(10,3)12-7-13/h8-9H,4-6H2,1-3H3
• InChIKey: JPUCWJZXLGZCHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-isothiocyanato-2,3,3-trimethylbicyclo[2.2.1]heptane
• IUPAC Traditional name: 2-isothiocyanato-2,3,3-trimethylbicyclo[2.2.1]heptane
• Synonyms: 2,3,3-Trimethylbicyclo[2.2.1]hept-2-yl Isothiocyanate; 2-Isothiocyanato-2,3,3-trimethyl-bicyclo[2.2.1]heptane; 2,3,3-Trimethyl-2-norbornyl Isothiocyanic Acid Ester

Database IDs

• CAS Number: 86239-97-6
• PubChem SID: 164235148
• PubChem CID: 2777777

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6361682
• LogD (pH = 7.4): 3.6361682
• Log P: 3.6361682
• Molar Refractivity: 58.4682 cm^3
• Polarizability: 23.433369 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: White Solid

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - T796470

Intermediate in the preparation of Mecamylamine (M202600).