ethyl 4-amino(1,2,3,4,5,6-13C6)benzoate

• ChemBase ID: 161249
• Molecular Formular: C9H11NO2
• Molecular Mass: 171.14506903
• Monoisotopic Mass: 171.09910763
• SMILES: [13cH]1[13c]([13cH][13cH][13c]([13cH]1)C(=O)OCC)N
• Canonical SMILES: CCOC(=O)[13c]1[13cH][13cH][13c]([13cH][13cH]1)N
• InChI: InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3/i3+1,4+1,5+1,6+1,7+1,8+1
• InChIKey: BLFLLBZGZJTVJG-LSYAIDEBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-amino(1,2,3,4,5,6-^1^3C₆)benzoate
• IUPAC Traditional name: ethyl 4-amino(1,2,3,4,5,6-^1^3C₆)benzoate
• Synonyms: 4-Aminobenzoic Acid-13C6 Ethyl Ester; p-Aminobenzoic Acid-13C6 Ethyl Ester; Ethyl 4-Aminobenzoate-13C6; (p-(Ethoxycarbonyl)(phenyl-13C6)amine; 4-(Ethoxycarbonyl)aniline-13C6; 4-(Ethoxycarbonyl)phenylamine-13C6; 4-Carbethoxyaniline-13C6; Aethoform-13C6; Amben-13C6 Ethyl Ester; Americaine-13C6; Anaesthan-syngala-13C6; Benzocaine-13C6

Database IDs

• PubChem SID: 162255384
• PubChem CID: 71313692

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5037898
• LogD (pH = 7.4): 1.5045946
• Log P: 1.5046048
• Molar Refractivity: 47.5323 cm^3
• Polarizability: 17.72883 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B202972

Labelled Benzocaine (B202970). Benzocaine is used as an anesthetic (local).

REFERENCES

• Kholod, Y., et al.: Environ. Sci. Technol., 43, 9208 (2009)
• Fliri, A., et al.: J. Med. Chem., 52, 8038 (2009)
• Perez-Garrido, Alfonso; Helguera, A., et al.: J. Pharm. Sci., 98, 4557 (2009)
• Onoue, S., et al.: J. Pharm. Sci., 98, 3647 (2009)