N-(4-Chlorobenzoyl)glycine
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Basic information
- CAS
13450-77-6- Standard SMILES
O=C(O)CNC(=O)c1ccc(Cl)cc1- InChIKey
COYZIYOEXGRBHQ-UHFFFAOYSA-N- Molecular formula
- C9H8ClNO3
- Average molar mass
- 213.62 g/mol
- Monoisotopic mass
- 213.0192708
Overview
metabolite of zomepirac; RN given refers to parent cpd
Names & identifiers
- Preferred name
- N-(4-Chlorobenzoyl)glycine
- IUPAC
- 2-[(4-chlorobenzoyl)amino]acetic acid
- English name
- (4-CHLORO-BENZOYLAMINO)-ACETIC ACID
- Molecular formula
- C9H8ClNO3
- Molecular weight
- 213.62
Names & synonyms
13450-77-64-Chlorohippuric acidp-Chlorohippuric acidN-(4-Chlorobenzoyl)glycine4-ChlorobenzoylglycineGlycine, N-(4-chlorobenzoyl)-p-ChlorobenzoylglycineN-(p-Chlorobenzoyl)glycineHIPPURIC ACID, p-CHLORO-92HJ692NVADTXSID40158756RefChem:521989
Show more names
IFLAB-BB F0345-3965p-chloro-hippuricaci4-chlorohippuricacidOTAVA-BB BB7210742318n-(4-chlorobenzoyl)-glycin
DTXCID70812472-(4-Chlorobenzamido)acetic acid2-[(4-chlorobenzoyl)amino]acetic acid(4-Chloro-benzoylamino)-acetic acidMFCD000204472-[(4-chlorophenyl)formamido]acetic acidCHEMBL4622-[(4-chlorophenyl)carbonylamino]acetic acid
Database identifiers
- CAS
13450-77-6- PubChem CID
- 26009
- DTXSID
DTXSID40158756- ChEMBL
CHEMBL462- UNII
- 92HJ692NVA
- EC Number
- 849-772-8
- Nikkaji
- J578.934F
Properties
Computed structural propertiesFilling in
- XLogP
- 0.4
- Topological polar surface area
- 66.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 224
Experimental & physicochemical properties
DrugsPharmaceuticals -> Metabolite of Moclobemide
Physicochemical properties
- Melting point
- 144 · 144-146°
- Boiling point
- 457.2 · 457.2±30.0 °C(Predicted)
- Density
- 1.397 · 1.397±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Dichloromethane (Slightly, Heated), Methanol (Slightly)
- form
- Solid
- pka
- 3.43 · 3.43±0.10(Predicted)
- color
- White to Off-White
- FDA UNII
- 92 HJ692NVA · 92HJ692NVA
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
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
Danger
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (50%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_class
- IRRITANT
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
Uses4-Chlorohippuric Acid is a derivative of Hippuric Acid (H356700) and is the major metabolite in human urine.
Upstream & downstream products
Upstream raw materials
Related reactions
1 records
Compound notes
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