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1788054-67-0

1788054-67-0 | 1H-Pyrrole-3-carboxylic acid, 2,5-dihydro-4-hydroxy-1-(phenylmethyl)-, methyl ester, sodium salt (1:1)

CAS No: 1788054-67-0 Catalog No: AG0026DC MDL No:MFCD28502672

Product Description

Catalog Number:
AG0026DC
Chemical Name:
1H-Pyrrole-3-carboxylic acid, 2,5-dihydro-4-hydroxy-1-(phenylmethyl)-, methyl ester, sodium salt (1:1)
CAS Number:
1788054-67-0
Molecular Formula:
C13H15NNaO3
Molecular Weight:
256.2529
MDL Number:
MFCD28502672
IUPAC Name:
sodium;1-benzyl-4-methoxycarbonyl-2,5-dihydropyrrol-3-olate
InChI:
InChI=1S/C13H15NO3.Na/c1-17-13(16)11-8-14(9-12(11)15)7-10-5-3-2-4-6-10;/h2-6,15H,7-9H2,1H3;/q;+1/p-1
InChI Key:
DANURJFIVGAKHQ-UHFFFAOYSA-M
SMILES:
COC(=O)C1=C(O)CN(C1)Cc1ccccc1.[Na]

Properties

Complexity:
324  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
255.087g/mol
Formal Charge:
0
Heavy Atom Count:
18  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
255.249g/mol
Monoisotopic Mass:
255.087g/mol
Rotatable Bond Count:
4  
Topological Polar Surface Area:
52.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0

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