4-Aminohydratropic acid

HCID 43026CAS 59430-62-5

Substructure search Find similar structures

Basic information

Standard SMILES: CC(C(=O)O)c1ccc(N)cc1
InChIKey: WOMVICAMAQURRN-UHFFFAOYSA-N
Molecular formula: C9H11NO2
Average molar mass: 165.19 g/mol
Monoisotopic mass: 165.07897859

Overview

2-(4-Aminophenyl)propanoic acid has been reported in Gymnocladus dioicus with data available.

Names & identifiers

Preferred name: 4-Aminohydratropic acid
IUPAC: 2-(4-aminophenyl)propanoic acid
English name: 4-aminohydratropic acid
Molecular formula: C9H11NO2
Molecular weight: 165.19

Names & synonyms

4-Aminohydratropic acidRefChem:518236261-758-82-(4-aminophenyl)propanoic acid59430-62-5MFCD008002332-(4-Aminophenyl)propanoicacidN-DeallylalminoprofenEINECS 261-758-8Hydratropic acid, p-amino-, (+-)-(+-)-2-(4-Aminophenyl)propionic acid(+-)-alpha-(p-Aminophenyl)propionic acid

Show more names

Benzeneacetic acid, 4-amino-α-methyl-

2-(4-aminophenyl)propionic acid2-(4-Aminophenyl)propanoic-acidBENZENEACETIC ACID, 4-AMINO-alpha-METHYL-, (+-)-p-Aminophenylpropionsaure4-aminophenylpropanoic acidBionet2_001139SCHEMBL4803312-(4-aminophenyl)propionicacid

Database identifiers

CAS: 59430-62-5
PubChem CID: 43026
DTXSID: DTXSID40974837
EC Number: 261-758-8
Nikkaji: J35.825H

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 63.3 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 162

Physicochemical properties

Melting point: 132 · 132-134°
Boiling point: 345 · 345.0±17.0 °C(Predicted)
Density: 1.21 · 1.210±0.06 g/cm3 (20 ºC 760 Torr)
storage temp.: 2 · 2-8°C
solubility: Chloroform (Slightly, Heated), Ethanol (Slightly, Sonicated)
form: Solid
pka: 4.01 · 4.01±0.10(Predicted)
color: Beige
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
HazardClass: IRRITANT
HS Code: 2922498590 · 2922498590

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.