Basic information
- CAS
56617-47-1- Standard SMILES
COc1ccc(N2CC(C(=O)O)CC2=O)cc1- InChIKey
JIKAEHOGWAHVIJ-UHFFFAOYSA-N- Molecular formula
- C12H13NO4
- Average molar mass
- 235.24 g/mol
- Monoisotopic mass
- 235.0844579
Names & identifiers
- Preferred name
- 1-(4-Methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
- IUPAC
- 1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
- English name
- 1-(4-Methoxy-phenyl)-5-oxo-pyrrolidine-3-carboxylic acid
- Molecular formula
- C12H13NO4
- Molecular weight
- 235.24
Names & synonyms
56617-47-11-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acidDTXSID60972057RefChem:425775DTXCID701399544868-311-11-(4-Methoxy-phenyl)-5-oxo-pyrrolidine-3-carboxylic acidMFCD002275621-(4-Methoxyphenyl)-5-oxo-3-pyrrolidinecarboxylic acidMLS000123475SMR0001240661-(4-Methoxyphenyl)-5-oxo-pyrrolidine-3-carboxylic acid
Show more names
SKL412AKOS BB-6987BUTTPARK 14\07-31IFLAB-BB F1799-0553TIMTEC-BB SBB010114OTAVA-BB BB70186112161-(4-METHOXYPHENYL)-2-PYRROLIDONE-4-CARBOXYLIC ACID5-keto-1-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
1-(4-methoxyphenyl)pyrrolid-2-one-4-carboxylic acidBRN 02268963-Pyrrolidinecarboxylic acid, 1-(4-methoxyphenyl)-5-oxo-4-22-00-02895 (Beilstein Handbook Reference)Maybridge3_006831Cambridge id 6714599Oprea1_850628SCHEMBL6270203
Database identifiers
- CAS
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 66.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 310
Physicochemical properties
- form
- solid
- InChI
- 1S/C12H13NO4/c1-17-10-4-2-9(3-5-10)13-7-8(12(15)16)6-11(13)14/h2-5,8H,6-7H2,1H3,(H,15,16)
- InChIKey
- JIKAEHOGWAHVIJ-UHFFFAOYSA-N
- SMILES
- N2(CC(CC2=O)C(=O)O)c1ccc(cc1)OC
- EWG's Food Scores
- 1 · 1
- UNSPSC Code
- 12352106 · 12352106
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301-H317
- Precautionary statements
- 280 · P280-P301+P310
- Hazard Codes
- Xi
- Risk Statements
- 43 · 43
- Safety Statements
- 36 · 36/37
- RIDADR
- 2811 · UN 2811 6.1 / PGIII
- HazardClass
- IRRITANT
- HS Code
- 2933790090 · 2933790090
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 (100%): 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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- ridadr
- UN 2811 6.1 / PGIII
- hs_code
- 2933790090
- risk_code
- 43
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- Xi
- safety_code
- 36/37
- hazard_class
- IRRITANT
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard statements
- H301-H317
- Hazard Classifications
- Acute Tox. 3 OralSkin Sens. 1
- Precautionary statements
- P280-P301+P310
Chemistry & industry
Applications
Uses1-(4-Methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
Upstream & downstream products
Downstream products
Suppliers23 total
江苏艾康生物医药研发有限公司025-58851090 19370895928 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
Aladdin Scientific[email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
成都添福瑞生物科技有限公司18030648795 18030648795 · [email protected]
烟台盛凯伦生物制品有限公司13356901049 · [email protected]
上海铖瑞生物科技有限公司17316456674 15316859367 · [email protected]
上海贤鼎生物科技有限公司4009209199 · [email protected]
泰州市众致生物科技有限公司[email protected] 15066129350 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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