Basic information
- CAS
114012-12-3- Standard SMILES
NCC(CP(=O)(O)O)c1ccc(Cl)cc1- InChIKey
VSGNGLJPOGUDON-UHFFFAOYSA-N- Molecular formula
- C9H13ClNO3P
- Average molar mass
- 249.63 g/mol
- Monoisotopic mass
- 249.032158
Overview
peripheral & central baclofen & GABA antagonist; structure given in first source
Names & identifiers
- Preferred name
- Phaclofen
- IUPAC
- [3-amino-2-(4-chlorophenyl)propyl]phosphonic acid
- English name
- PHACLOFEN
- Molecular formula
- C9H13ClNO3P
- Molecular weight
- 249.63
Names & synonyms
Phaclofen114012-12-3[3-amino-2-(4-chlorophenyl)propyl]phosphonic acid(3-Amino-2-(4-chlorophenyl)propyl)phosphonic acidPhosphonic acid, (3-amino-2-(4-chlorophenyl)propyl)-RefChem:172369108351-35-5Phosphonic acid, P-[3-amino-2-(4-chlorophenyl)propyl]-3-Amino-2-(4-chlorophenyl) propylphosphonic acidSR-01000075640Phaclofen, solidDTXSID80871598
Show more names
PHACLOFEN GABA(B) RECEPTOR ANTA3-AMINO-2-(4-CHLOROPHENYL)PROPYLPHOSPHONIC ACID3-amino-2-(4-chlorophenyl)*propanephosphonic acid(RS)-3-AMINO-2-(4-CHLOROPHENYL)PROPYLPHOSPHONIC ACIDPhaclofen,(RS)-3-Amino-2-(4-chlorophenyl)propylphosphonicaci
beta-(4-Chlorophenyl)-3-aminopropylphosphonic acidBiomol-NT_0002563-Amino-2-(4-chlorophenyl)propanephosphonic acidLopac0_000967SCHEMBL339995BPBio1_000970GTPL1091orb1704235
Database identifiers
- CAS
Properties
Computed structural properties
- XLogP
- -2.4
- Topological polar surface area
- 83.6 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 238
Physicochemical properties
- Melting point
- 249 · 249-252 °C
- Boiling point
- 467.1 · 467.1±55.0 °C(Predicted)
- Density
- 1.432 · 1.432±0.06 g/cm3(Predicted)
- storage temp.
- Store at RT
- solubility
- 0.1 M · 0.1 M HCl: 13.3 mg/mL
- form
- solid
- pka
- 1.87 · 1.87±0.10(Predicted)
- color
- white
- InChI
- 1S/C9H13ClNO3P/c10-9-3-1-7(2-4-9)8(5-11)6-15(12,13)14/h1-4,8H,5-6,11H2,(H2,12,13,14)
- InChIKey
- VSGNGLJPOGUDON-UHFFFAOYSA-N
- SMILES
- NCC(CP(O)(O)=O)c1ccc(Cl)cc1
- EWG's Food Scores
- 1 · 1
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 32 · NA.32
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
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 38 reports by companies from 1 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
- 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
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Pharmacology
MeSH Pharmacological ClassificationDrugs that bind to but do not activate GABA RECEPTORS, thereby blocking the actions of endogenous GAMMA-AMINOBUTYRIC ACID and GABA RECEPTOR AGONISTS.
Applications
UsesPhaclofen is a selective GABABreceptor antagonist.
General DescriptionPhaclofen is a phosphonic acid derivative of baclofen.
Suppliers26 total
Aladdin Scientific[email protected]
上海微佳禾生物科技有限公司17502176150; 17502176150 · [email protected]
Syntechem Co.,Ltd[email protected]
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
北京亿思研科技开发中心010-56645598 13366904824 · [email protected]
United Life Science020-82099279 18988968278 · [email protected]
MedBio脉铂医药021-69568360 18916172912 · [email protected]
BOC Sciences1-631-485-4226; 16314854226 · [email protected]
天津普西唐生物医药科技有限公司010-60605840 · [email protected]
武汉壹加壹生物科技有限公司
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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