ethyl 4-amino(2H4)benzoate

• ChemBase ID: 161236
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: c1c(ccc(c1)C(=O)OCC)N
• Canonical SMILES: CCOC(=O)c1ccc(cc1)N
• InChI: InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3
• InChIKey: BLFLLBZGZJTVJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-amino(^2H₄)benzoate
• IUPAC Traditional name: ethyl 4-amino(^2H₄)benzoate
• Synonyms: 4-Aminobenzoic Acid-d4 Ethyl Ester; p-Aminobenzoic-d4 Acid Ethyl Ester; Ethyl 4-Aminobenzoate-d4; (p-(Ethoxycarbonyl)(phenyl-d4)mine; 4-(Ethoxycarbonyl)aniline-d4; 4-(Ethoxycarbonyl)(phenyl-d4)amine; 4-Carbethoxyaniline-d4; Aethoform-d4; Amben-d4 Ethyl Ester; Americaine-d4; Anaesthan-syngala-d4; Benzocaine-d4(See B202970 for Unlabelled)

Database IDs

• CAS Number: 342611-08-9
• PubChem SID: 162255371
• PubChem CID: 45038201

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: 17.75146 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ether
• Apperance: Off-White to Pale Yellow Solid
• Melting Point: 85-87°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - B197952

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

REFERENCES

• Ali, S.L., et al.: Anal. Profiles Drug Subs., 12, 73 (1983)