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4-Aminosalicylic Acid

CAS: 65-49-6 | C7H7NO3

2D Structure

3D Structure

Loading 3D structure...

Basic Information

CAS Registry Number: 65-49-6
Molecular Formula: C7H7NO3
Molecular Weight: 153.137 g/mol

Names and Synonyms:

4-Aminosalicylic Acid
Benzoic acid, 4-amino-2-hydroxy-
Salicylic acid, 4-amino-
4-Amino-2-hydroxybenzoic acid
Apacil
Apas
Deapasil
Pamacyl
Para-Pas
Parasal
Parasalicil
Parasalindon
PAS (acid)
Pasara
Pasem
Pasmed
Pasnodia
Propasa
Rezipas
PASK
2-Hydroxy-4-aminobenzoic acid
Para-aminosalicylic acid
Pasolac
Sanipirol-4
3-Hydroxy-4-carboxyaniline
Paramycin
Gabbropas
Amino-PAS
Osacyl
Pasalon
Entepas
Pasa
PAS
p-Aminosalicylic acid
4-Aminosalicylic acid
4-ASA
4-Carboxy-3-hydroxyaniline
Pamisyl
NSC 2083
NSC 211698
Monopass
Paser
Euteropas
Granupas

Identifiers:

SMILES:
Nc1ccc(C(=O)O)c(O)c1
InChI:
InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)

Spectral Data

NMR, IR, and Mass spectral data

1H NMR
13C NMR
Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment
200 ppm 180 160 140 120 100 80 60 40 20 0 ppm
Shift (ppm) DEPT Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

External Resources

All Properties

Comprehensive physical and chemical properties

Molecular

Property Value Source
Molecular Weight 153.137 g/mol RDKit

Exact

Property Value Source
Exact Molecular Weight 153.042593084 g/mol RDKit

Heavy

Property Value Source
Heavy Atom Count 11 count RDKit

Hydrogen

Property Value Source
Hydrogen Bond Acceptors 3 count RDKit
Hydrogen Bond Donors 3 count RDKit

Rotatable

Property Value Source
Rotatable Bonds 1 count RDKit

Aromatic

Property Value Source
Aromatic Ring Count 1 count RDKit

Topological

Property Value Source
Topological Polar Surface Area 83.55000000000001 Ų RDKit

Physical Properties

Property Value Source
LogP 0.6726000000000001 RDKit
molecular_mass 153.14 g/mol Legacy Database
cas-canonical-smile O=C(O)C1=CC=C(N)C=C1O None Legacy Database
cas-inchi InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11) None Legacy Database
cas-inchi-key InChIKey=WUBBRNOQWQTFEX-UHFFFAOYSA-N None Legacy Database
cas-melting-point 150.5 °C (decomp) None Legacy Database
cas-name 4-Aminosalicylic acid None Legacy Database

Molar

Property Value Source
Molar Refractivity 39.478500000000004 RDKit

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