5-Amino-3-(4-chlorophenyl)-5-oxopentanoic acid
Basic information
- CAS
1141-23-7- Standard SMILES
NC(=O)CC(CC(=O)O)c1ccc(Cl)cc1- InChIKey
NLCJVRPOYTZTMS-UHFFFAOYSA-N- Molecular formula
- C11H12ClNO3
- Average molar mass
- 241.67 g/mol
- Monoisotopic mass
- 241.05057092
Names & identifiers
- Preferred name
- 5-Amino-3-(4-chlorophenyl)-5-oxopentanoic acid
- IUPAC
- 5-amino-3-(4-chlorophenyl)-5-oxopentanoic acid
- English name
- 3-(4-Chlorophenyl)glutaramic acid
- Molecular formula
- C11H12ClNO3
- Molecular weight
- 241.67
Names & synonyms
5-amino-3-(4-chlorophenyl)-5-oxopentanoic acidEC 700-336-4beta-(2-Amino-2-oxoethyl)-4-chlorobenzenepropanoic acidRefChem:532239700-336-41141-23-73-(4-Chlorophenyl)glutaramic acidBaclofen EP Impurity BMFCD001902514-carbamoyl-3-(4-chlorophenyl)butanoic AcidBenzenepropanoic acid, beta-(2-amino-2-oxoethyl)-4-chloro-(3RS)-5-Amino-3-(4-chlorophenyl)-5-oxopentanoic Acid
Show more names
3-(4-CHLOROPHENYL)GLUTARIC ACID MONOAMIDEutaramic AcidBaclofen iMpurity BΒ-(4-Chlorophenyl)Glutarimide3-(p-chlorophenyl)glutaramic acid3-(4-Chlorophenyl) Glutarmic Acid(3RS)-5-Amino-3-(4-chlorophenyl)-5-
(3RS)-5-Amino-3-(4-chlorophenyl)-5-oxopentanoic Acid; Baclofen Imp. B (EP); Baclofen Impurity B3-(4-Chloro phenyl) Glutaric acid monoamide5-amino-3-(4-chlorophenyl)-5-oxopentanoicacidJG2V9C2V9NOprea1_5632225-amino-3-(4-chlorophenyl)-5-oxo-pentanoic acidSCHEMBL7822991DTXSID60405557
Database identifiers
- CAS
1141-23-7- PubChem CID
- 4685477
- DTXSID
DTXSID60405557- UNII
- JG2V9C2V9N
- EC Number
- 700-336-4
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 80.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 262
Physicochemical properties
- Melting point
- 168 · 168-170°C
- Boiling point
- 494.9 · 494.9±40.0 °C(Predicted)
- Density
- 1.343 · 1.343±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Methanol (Slightly)
- form
- Solid
- pka
- 4.5 · 4.50±0.10(Predicted)
- color
- White
- BRN
- 2460842 · 2460842
- CAS DataBase Reference
- 1141 · 1141-23-7(CAS DataBase Reference)
- FDA UNII
- 2 V9C2V9N · JG2V9C2V9N
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
- Risk Statements
- 36 · 36/37/38
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
H302 (92%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 50 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationStatus: Active Update: 20-07-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/25283
Hazard Classes and CategoriesAcute Tox. 4 (92%)
Safety data
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 26-36
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
Uses3-(4-Chlorophenyl)glutaramic acids serves as a reagent for the synthesis of heterocyclic compounds as mGlu5 antagonists for treating urinary tract disorders, migraine, and gastroesophageal reflux disease.
Upstream & downstream products
Upstream raw materials
Downstream products
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