Diethyl 1,4-dihydro-2,6-dimethyl-4-(4-fluorophenyl)-3,5-pyridinedicarboxylate
Basic information
- CAS
58395-00-9- Standard SMILES
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(F)cc1- InChIKey
AITJZYHNAKUCFP-UHFFFAOYSA-N- Molecular formula
- C19H22FNO4
- Average molar mass
- 347.4 g/mol
- Monoisotopic mass
- 347.15328635
Names & identifiers
- Preferred name
- Diethyl 1,4-dihydro-2,6-dimethyl-4-(4-fluorophenyl)-3,5-pyridinedicarboxylate
- IUPAC
- diethyl 4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
- English name
- DIETHYL 1,4-DIHYDRO-2,6-DIMETHYL-4-(4-F&
- Molecular formula
- C19H22FNO4
- Molecular weight
- 347.38
Names & synonyms
58395-00-9Diethyl 1,4-dihydro-2,6-dimethyl-4-(4-fluorophenyl)-3,5-pyridinedicarboxylateDTXSID40350470RefChem:337729DTXCID30301537623-502-7diethyl 4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate3,5-diethyl 4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylateC19H22FNO4AITJZYHNAKUCFP-UHFFFAOYSA-NCBMicro_022103Oprea1_054732
Show more names
diethyl 4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate3,5-Pyridinedicarboxylic acid, 4-(4-fluorophenyl)-1,4-dihydro-2,6-dimethyl-, 3,5-diethyl ester
Oprea1_550256SCHEMBL3029762CHEMBL2063633CCG-9377EBC-03878MFCD00184778STK073107AKOS000671628
Database identifiers
- CAS
58395-00-9- PubChem CID
- 680274
- DTXSID
DTXSID40350470- ChEMBL
CHEMBL2063633- EC Number
- 623-502-7
- Nikkaji
- J663.056A
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 64.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 7
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 548
Experimental & physicochemical properties
LogP1.66
Physicochemical properties
- Melting point
- 151 · 151-155 °C (lit.)
- form
- solid
- InChI
- 1S/C19H22FNO4/c1-5-24-18(22)15-11(3)21-12(4)16(19(23)25-6-2)17(15)13-7-9-14(20)10-8-13/h7-10,17,21H,5-6H2,1-4H3
- InChIKey
- AITJZYHNAKUCFP-UHFFFAOYSA-N
- SMILES
- CCOC(=O)C1=C(C)NC(C)=C(C1c2ccc(F)cc2)C(=O)OCC
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
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
- 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
Upstream & downstream products
Upstream raw materials
Suppliers
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Related reactions
1 records
Compound notes
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