Methyl 5-(benzyloxycarbonyl)-2,4-dimethyl-3-pyrrolepropionate
Basic information
- CAS
20303-31-5- Standard SMILES
COC(=O)CCc1c(C)[nH]c(C(=O)OCc2ccccc2)c1C- InChIKey
KCXNIAMRWFWMOX-UHFFFAOYSA-N- Molecular formula
- C18H21NO4
- Average molar mass
- 315.4 g/mol
- Monoisotopic mass
- 315.14705815
Names & identifiers
- Preferred name
- Methyl 5-(benzyloxycarbonyl)-2,4-dimethyl-3-pyrrolepropionate
- IUPAC
- benzyl 4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
- English name
- Methyl 5-(benzyloxycarbonyl)-2,4-dimethyl-3-pyrrolepropionate
- Molecular formula
- C18H21NO4
- Molecular weight
- 315.36
Names & synonyms
Methyl 5-(benzyloxycarbonyl)-2,4-dimethyl-3-pyrrolepropionateRefChem:816714629-231-020303-31-5benzyl 4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylateMFCD00010681MLS0000714681H-Pyrrole-3-propanoic acid, 2,4-dimethyl-5-[(phenylmethoxy)carbonyl]-, methyl esterUPCMLD-DP155Oprea1_855982UPCMLD-DP155:001BDBM44579
Show more names
Benzyl 4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylateMethyl 5-(benzyloxycarbonyl)-2,4-dimethyl-3-pyrrolmethyl 5-(benzyloxycarbonyl)dimethyl-3-pyrrolepropionateMethyl 5-(benzyloxycarbonyl)-2,4-dimethyl-3-pyrrolepropionate 97%
DTXSID00349683HMS3307B204-(2-Methoxycarbonyl-ethyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acid benzyl esterNCGC00022790-02SMR000037041SY008177FT-0637976SCHEMBL59661
Database identifiers
- CAS
20303-31-5- PubChem CID
- 657433
- DTXSID
DTXSID00349683- ChEMBL
CHEMBL1332023- EC Number
- 629-231-0
- Nikkaji
- J702.812A
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 68.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 8
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 406
Physicochemical properties
- Melting point
- 98 · 98-99 °C (lit.)
- Boiling point
- 468.8 · 468.8±45.0 °C(Predicted)
- Density
- 1.175 · 1.175±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- form
- powder
- pka
- 16.12 · 16.12±0.50(Predicted)
- Appearance
- Off-white to light brown Solid
- InChI
- InChI=1S/C18H21NO4/c1-12-15(9-10-16(20)22-3)13(2)19-17(12)18(21)23-11-14-7-5-4-6-8-14/h4-8,19H,9-11H2,1-3H3
- InChIKey
- KCXNIAMRWFWMOX-UHFFFAOYSA-N
- SMILES
- N1C(C(OCC2=CC=CC=C2)=O)=C(C)C(CCC(OC)=O)=C1C
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · 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
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 39 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 CategoriesSkin Irrit. 2 (100%)
Safety data
- wgk
- 3
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-37/39
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
UsesMethyl 5-(benzyloxycarbonyl)-2,4-dimethyl-3-pyrrolepropionate may be used in chemical synthesis studies.
Upstream & downstream products
Upstream raw materials
Related reactions
4 records
Compound notes
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