3-(4-Aminophenyl)propionic acid
Basic information
- CAS
2393-17-1- 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 Ų
- 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
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
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.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29224999
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses3-(4-Aminophenyl)propionic Acid can be used to treat urinary tract diseases and conditions.
Upstream & downstream products
Downstream products
Related reactions
65 records
Compound notes
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