(1S,2R,4R)-N-(2H3)methyl-2,3,3-trimethylbicyclo[2.2.1]heptan-2-amine hydrochloride

• ChemBase ID: 172570
• Molecular Formular: C11H22ClN
• Molecular Mass: 203.75208
• Monoisotopic Mass: 203.14407739
• SMILES: Cl.C1[C@H]2C([C@@]([C@@H](C1)C2)(NC)C)(C)C
• Canonical SMILES: CN[C@]1(C)[C@H]2CC[C@@H](C1(C)C)C2.Cl
• InChI: InChI=1S/C11H21N.ClH/c1-10(2)8-5-6-9(7-8)11(10,3)12-4;/h8-9,12H,5-7H2,1-4H3;1H/t8-,9+,11-;/m1./s1
• InChIKey: PKVZBNCYEICAQP-GITWGATASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,4R)-N-(^2H₃)methyl-2,3,3-trimethylbicyclo[2.2.1]heptan-2-amine hydrochloride
• IUPAC Traditional name: (1S,2R,4R)-N-(^2H₃)methyl-2,3,3-trimethylbicyclo[2.2.1]heptan-2-amine hydrochloride
• Synonyms: N,2,3,3-Tetramethylbicyclo[2.2.1]heptan-2-amine-d3 Hydrochloride; N,2,3,3-Tetramethyl-bicyclo[2.2.1]heptan-2-amine-d3 Hydrochloride; N,2,3,3-Tetramethyl-2-norbornanamine-d3 Hydrochloride; CPDD 0059-d3; Inversine-d3; Mecamine-d3; Mevasin-d3; Mevasine-d3; Mecamylamine-d3 Hydrochloride

Database IDs

• CAS Number: 1217625-71-2
• PubChem SID: 164228480
• PubChem CID: 71749917

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.865205
• LogD (pH = 7.4): -0.6689106
• Log P: 2.3736398
• Molar Refractivity: 51.8325 cm^3
• Polarizability: 21.091114 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: White Solid
• Melting Point: 245-250°C (dec.)

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - M202602

Labelled nicotinic receptor antagonist; orally active ganglionic blocker. Antihypertensive.

REFERENCES

• Stone, C.A., et al.: J. Med. Pharm. Chem., 5, 665 (1962)
• Papke, R.L., et al.: J. Pharmacol. Exp. Ther., 297, 646 (1962)
• Young, J.M., et al.: Clin. Ther., 23, 532 (1962)