1-[tris(2H3)methylazaniumyl]propan-2-yl carbamate

• ChemBase ID: 162023
• Molecular Formular: C7H17N2O2+
• Molecular Mass: 161.22208
• Monoisotopic Mass: 161.12900279
• SMILES: C(C(OC(=O)N)C)[N+](C)(C)C
• Canonical SMILES: CC(C[N+](C)(C)C)OC(=O)N
• InChI: InChI=1S/C7H16N2O2/c1-6(11-7(8)10)5-9(2,3)4/h6H,5H2,1-4H3,(H-,8,10)/p+1
• InChIKey: NZUPCNDJBJXXRF-UHFFFAOYSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[tris(^2H₃)methylazaniumyl]propan-2-yl carbamate
• IUPAC Traditional name: 1-[tris(^2H₃)methylammonio]propan-2-yl carbamate
• Synonyms: 2-[(Aminocarbonyl)oxy]-N,N,N-(trimethyl-d9)-1-propanaminium Chloride; (2-Hydroxypropyl)(trimethyl-d3)ammonium Chloride Carbamate; Besacholine-d9; Bethanechol-d9 Chloride; Carbamylmethylcholine-d9 Chloride; Mechotane-d9; Mechothane-d9; Mecothane-d9; Mictone-d9; Myocholine-d9; Myotonachol-d9; Myotonine-d9 Chloride; NSC 30783-d9; Bethanechol-d9

Database IDs

• PubChem SID: 162256158
• PubChem CID: 71313960

CALCULATED PROPERTIES

• Acid pKa: 15.340623
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -4.138114
• LogD (pH = 7.4): -4.1381025
• Log P: -4.1381145
• Molar Refractivity: 54.441 cm^3
• Polarizability: 17.012852 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B328902

Labelled Bethanechol (B328900). A selective muscarinic receptor stimulant, used to treat cerebral palsy.

REFERENCES

• Buehler, M., et al.: Res. Vet. Sci., 84, 444 (2008)
• Fliri, A., et al.: J. Med. Chem., 52, 8038 (2008)
• Gohil, V., et al.: Nat. Biotechnol., 28, 249 (2008)