Basic information
- CAS
2906-28-7- Standard SMILES
Nc1ccc(C(=O)[O-])cc1- InChIKey
ALYNCZNDIQEVRV-UHFFFAOYSA-M- Molecular formula
- C7H6NO2-
- Average molar mass
- 136.13 g/mol
- Monoisotopic mass
- 136.04040201
Overview
4-aminobenzoate is an aromatic amino-acid anion that is the conjugate base of 4-aminobenzoic acid. It has a role as a Saccharomyces cerevisiae metabolite, a plant metabolite and an Escherichia coli metabolite. It is an aminobenzoate and an aromatic amino-acid anion. It is functionally related to a benzoate. It is a conjugate base of a 4-aminobenzoic acid.
Names & identifiers
- Preferred name
- 4-Aminobenzoate
- IUPAC
- 4-aminobenzoate
- English name
- 4-Aminobenzoate
- Molecular formula
- C7H6NO2-
- Molecular weight
- 136.13
Names & synonyms
4-aminobenzoatep-aminobenzoatepara-Aminobenzoatespara-aminobenzoateCHEBI:17836p Aminobenzoatep Aminobenzoatesp-Aminobenzoates4 Aminobenzoate4 Aminobenzoates4-Aminobenzoatespara Aminobenzoate
Show more names
4-Aminobenzoic acidanion4-Aminobenzenecarboxylic acid anion
para AminobenzoatesRefChem:9123412906-28-7Benzoic acid, 4-amino-, ion(1-)CHEMBL1762658PapacidiumBacterial Vitamin Htrichromogenic factor
Database identifiers
- CAS
2906-28-7- PubChem CID
- 4876
- DTXSID
DTXSID40183306- ChEBI
CHEBI:17836- Nikkaji
- J258.953B、J3.546.376C
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 66.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 10
- Formal charge
- -1
- Complexity
- 122
Experimental & physicochemical properties
Collision Cross Section
126.9 Ų [M+H]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
140.4 Ų [M+H]+ [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
Chemistry & industry
Pharmacology
Metabolism/Metabolites4-aminobenzoate has known human metabolites that include 4-acetylaminobenzoate.
Suppliers1 total
VITAS-BB—
Additional notes
DefinitionChEBI: 4-aminobenzoate is an aromatic amino-acid anion that is the conjugate base of 4-aminobenzoic acid. It has a role as an Escherichia coli metabolite, a plant metabolite and a Saccharomyces cerevisiae metabolite. It is an aromatic amino-acid anion and an aminobenzoate. It is functionally related to a benzoate. It is a conjugate base of a 4-aminobenzoic acid.
Related reactions
5 records
Compound notes
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