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128259-47-2 | 1H-Pyrrole-3-carboxylic acid, 1-(phenylmethyl)-, ethyl ester
CAS No: 128259-47-2 Catalog No: AG000XX9 MDL No:MFCD06797056
Product Description
Catalog Number:
AG000XX9
Chemical Name:
1H-Pyrrole-3-carboxylic acid, 1-(phenylmethyl)-, ethyl ester
CAS Number:
128259-47-2
Molecular Formula:
C14H15NO2
Molecular Weight:
229.2744
MDL Number:
MFCD06797056
IUPAC Name:
ethyl 1-benzylpyrrole-3-carboxylate
InChI:
InChI=1S/C14H15NO2/c1-2-17-14(16)13-8-9-15(11-13)10-12-6-4-3-5-7-12/h3-9,11H,2,10H2,1H3
InChI Key:
KSZAVNAKDOXZGJ-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1ccn(c1)Cc1ccccc1
Properties
Complexity:
249
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
229.11g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
229.279g/mol
Monoisotopic Mass:
229.11g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
31.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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