Basic information
- CAS
185222-90-6- Standard SMILES
CCOC(=O)C1=C(C)NC(c2ccccc2)=C(C(=O)OCc2ccccc2)C1C#Cc1ccccc1- InChIKey
SNVFDPHQAOXWJZ-UHFFFAOYSA-N- Molecular formula
- C31H27NO4
- Average molar mass
- 477.5 g/mol
- Monoisotopic mass
- 477.19400834
Overview
Furcelleran is a cinnamate ester.
Names & identifiers
- Preferred name
- Mrs1191
- IUPAC
- 5-O-benzyl 3-O-ethyl 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate
- English name
- MRS-1191
- Molecular formula
- C31H27NO4
- Molecular weight
- 477.55
Names & synonyms
MRS-1191185222-90-6MRS1191DTXSID10327856O3-ethyl O5-(phenylmethyl) 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylateRefChem:159895DTXCID80278967MRS 1191CHEMBL898525-O-benzyl 3-O-ethyl 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate3-Benzyl 5-ethyl 6-methyl-2-phenyl-4-(phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylateDanish agar
Show more names
MRS 1191 solidMRS1191,MRS 1191MRS-1191 \ A3 ADENODINE RECEPTOR ANTAGON IST3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2-methyl-6-phenyl-4-(2-phenylethynyl)-, 3-ethyl 5-(phenylmethyl) ester
Burtonitte 443-Ethyl 5-(phenylmethyl)-1,4-dihydro-2-methyl-6-phenyl-4-(phenylethynyl)-3,5-Pyridinedicarboxylic Acid Ester;MRS 1191, solidGTPL470orb1706950SCHEMBL3741774CHEMBL1995014SCHEMBL29386903
Database identifiers
Properties
Computed structural properties
- XLogP
- 6.1
- Topological polar surface area
- 64.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 9
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 915
Physicochemical properties
- Boiling point
- 643.1 · 643.1±55.0 °C(Predicted)
- Density
- 1.23 · 1.23±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C
- solubility
- 10 mg/mL · DMSO: >10 mg/mL
- form
- solid
- pka
- 1.54 · 1.54±0.70(Predicted)
- color
- white
- Stability
- Light Sensitive
- InChI
- 1S/C31H27NO4/c1-3-35-30(33)27-22(2)32-29(25-17-11-6-12-18-25)28(26(27)20-19-23-13-7-4-8-14-23)31(34)36-21-24-15-9-5-10-16-24/h4-18,26,32H,3,21H2,1-2H3
- InChIKey
- SNVFDPHQAOXWJZ-UHFFFAOYSA-N
- SMILES
- CCOC(=O)C1=C(C)NC(c2ccccc2)=C(C1C#Cc3ccccc3)C(=O)OCc4ccccc4
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 77 · NA.77
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- WGK Germany
- 3 · 3
- Storage Class
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Applications
UsesMRS 1191 is a 6-Phenyl-1,4-Dihydropyridine derivative as an adenoside A3 receptor antagonist.
Suppliers27 total
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
广东恒添生物科技有限公司15603008518 · [email protected]
河北九星化工产品有限公司13503103636 · [email protected]
合肥翰刚医药科技有限公司+8618062405514 · [email protected]
河北创之源生物科技有限公司13012111162 · [email protected]
郑州裕和食品添加剂有限公司13838386843 13838386843 · [email protected]
江西瑞威尔生物科技有限公司18502762009 · [email protected]
西安拉维亚生物科技有限公司13022827400 18629620162 · [email protected]
西安康培基生物科技有限公司86-029-85456576 · [email protected]
河南吉乾生物科技有限公司13676987627 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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