3-(4-Aminophenyl)propionic acid

HCID 75451CAS 2393-17-1

Substructure search Find similar structures

Basic information

Standard SMILES: Nc1ccc(CCC(=O)O)cc1
InChIKey: WXOHKMNWMKZMND-UHFFFAOYSA-N
Molecular formula: C9H11NO2
Average molar mass: 165.19 g/mol
Monoisotopic mass: 165.07897859

Names & identifiers

Preferred name: 3-(4-Aminophenyl)propionic acid
IUPAC: 3-(4-aminophenyl)propanoic acid
English name: 3-(4-Aminophenyl)propionic acid
Molecular formula: C9H11NO2
Molecular weight: 165.19

Names & synonyms

3-(4-Aminophenyl)propionic acid2393-17-13-(4-Aminophenyl)propanoic acid4-AMINOHYDROCINNAMIC ACID3-(p-Aminophenyl)propionic acid4-aminobenzenepropanoic acid00J8IS9IQIEINECS 219-245-1NSC-25083WXOHKMNWMKZMND-UHFFFAOYSA-DTXSID90178641NSC 25083

Show more names

AKOS BB-8808CAS:2393-17-1TIMTEC-BB SBB0100894-Aminobenzenepropionic acid4-Aminohydrocinnamic Acid >3-(4-aminophenyl)propanoicaci

RefChem:492600DTXCID50101132219-245-1InChI=1/C9H11NO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,3,6,10H2,(H,11,12)Benzenepropanoic acid, 4-amino-MFCD00017118p-Aminohydrocinnamic acid.beta.-(p-Aminophenyl)propionic acid

Database identifiers

CAS: 2393-17-1
PubChem CID: 75451
DTXSID: DTXSID90178641
UNII: 00J8IS9IQI
EC Number: 219-245-1
Nikkaji: J80.470C

Properties

Computed structural properties

XLogP: 0.8
Topological polar surface area: 63.3 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 12
Formal charge: 0
Complexity: 151

Experimental & physicochemical properties

DrugsPharmaceuticals -> Listed in ZINC15

Physicochemical properties

Melting point: 133 · 133-137 °C (lit.)
Boiling point: 351 ℃ · 351℃
Density: 1.217 · 1.217
Flash point: 166 ℃ · 166℃
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
solubility: soluble in Methanol
form: Powder
pka: 4.52 · 4.52±0.10(Predicted)
color: Off-white to brown
BRN: 2209840 · 2209840
Major Application: peptide synthesis
InChI: 1S/C9H11NO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,3,6,10H2,(H,11,12)
InChIKey: WXOHKMNWMKZMND-UHFFFAOYSA-N
SMILES: Nc1ccc(CCC(O)=O)cc1
CAS DataBase Reference: 2393 · 2393-17-1(CAS DataBase Reference)
FDA UNII: 0 J8IS9IQI · 00J8IS9IQI
UNSPSC Code: 12352106 · 12352106
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 302 · P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
HS Code: 29224999 · 29224999
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

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 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.