2-[bis(2H3)methylamino]ethyl 4-(butylamino)benzoate hydrochloride

• ChemBase ID: 178258
• Molecular Formular: C15H25ClN2O2
• Molecular Mass: 300.8242
• Monoisotopic Mass: 300.16045573
• SMILES: c1c(ccc(c1)C(=O)OCCN(C)C)NCCCC.Cl
• Canonical SMILES: CCCCNc1ccc(cc1)C(=O)OCCN(C)C.Cl
• InChI: InChI=1S/C15H24N2O2.ClH/c1-4-5-10-16-14-8-6-13(7-9-14)15(18)19-12-11-17(2)3;/h6-9,16H,4-5,10-12H2,1-3H3;1H
• InChIKey: PPWHTZKZQNXVAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[bis(^2H₃)methylamino]ethyl 4-(butylamino)benzoate hydrochloride
• IUPAC Traditional name: 2-[bis(^2H₃)methylamino]ethyl 4-(butylamino)benzoate hydrochloride
• Synonyms: 4-(Butylamino)benzoic Acid-d6 2-(Dimethylamino)ethyl Ester Hydrochloride; 2-Dimethylaminoethanol-d6 4-n-Butylaminobenzoate Hydrochloride; Amethocaine-d6 Hydrochloride; Amethocaine-d6 Monohydrochloride; Anacel-d6; Anethain-d6; Anethaine-d6; Butethanol-d6; Curtacain-d6; Decicain-d6; Decicaine-d6; Dessicain-d6; Dianguang-d6; Dicaine-d6; Dikain-d6; Intercaine-d6; Leocaine-d6; Menonasal-d6; Niphanoid-d6; Pantocain-d6; Pantocaine-d6; Pantocaine-d6 Hydrochloride; Tetracaine-d6 Hydrochloride

Database IDs

• CAS Number: 80404-52-0
• PubChem SID: 164234168
• PubChem CID: 12359204

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.029487526
• LogD (pH = 7.4): 1.7360393
• Log P: 2.7920444
• Molar Refractivity: 80.1698 cm^3
• Polarizability: 30.304665 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - T291337

A local anesthetic used topically in opthalmology.

REFERENCES

• Fliri, A., et al.: J. Med. Chem., 52, 8038 (2009)
• Gohil, V., et al.: Nat. Biotechnol., 28, 249 (2009)