Benzyl p-aminobenzoate

HCID 98488CAS 19008-43-6

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Basic information

Standard SMILES: Nc1ccc(C(=O)OCc2ccccc2)cc1
InChIKey: DAOPOOMCXJPWPK-UHFFFAOYSA-N
Molecular formula: C14H13NO2
Average molar mass: 227.26 g/mol
Monoisotopic mass: 227.09462866

Names & identifiers

Preferred name: Benzyl p-aminobenzoate
IUPAC: benzyl 4-aminobenzoate
English name: benzyl p-aminobenzoate
Molecular formula: C14H13NO2
Molecular weight: 227.26

Names & synonyms

benzyl 4-aminobenzoateBenzyl p-aminobenzoate19008-43-6Benzoic acid, 4-amino-, phenylmethyl esterUNII-QY5LYM6X12EINECS 242-741-4QY5LYM6X12NSC-30685DTXSID00172473NSC 30685RefChem:118895DTXCID8094964

Show more names

242-741-44-Aminobenzoic acid benzyl esterMFCD00626894benzyl4-aminobenzoate4-Aminobenzoic acid phenylmethyl esterBenzyl-P-aminobenzoatephenylmethyl 4-aminobenzoateSCHEMBL1009228

Database identifiers

CAS: 19008-43-6
PubChem CID: 98488
DTXSID: DTXSID00172473
UNII: QY5LYM6X12
EC Number: 242-741-4
Nikkaji: J224.828J

Properties

Computed structural properties

XLogP: 3.3
Topological polar surface area: 52.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 17
Formal charge: 0
Complexity: 241

Physicochemical properties

Melting point: 84.7 °C · 84.7 °C
Boiling point: 411.8 · 411.8±20.0 °C(Predicted)
Density: 1.194 · 1.194±0.06 g/cm3(Predicted)
storage temp.: -20 °C · -20°C Freezer, Under inert atmosphere
solubility: Chloroform (Slightly), Methanol (Slightly)
form: Solid
pka: 2.34 · 2.34±0.10(Predicted)
color: White to Off-White
FDA UNII: 5 LYM6X12 · QY5LYM6X12

Chemistry & industry

Applications

UsesBenzyl p-Aminobenzoate is used in the development of potent and selective plasmin and plasma kallikrein inhibitors. Also used in the synthesis of pyrrolinones as potential therapeutics in the treatment of Niemann-Pick type C disease.