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127168-94-9 | 1H-Isoindole-5-carboxylic acid, 2,3-dihydro-2-(phenylmethyl)-, methyl ester
CAS No: 127168-94-9 Catalog No: AG000WQ3 MDL No:
Product Description
Catalog Number:
AG000WQ3
Chemical Name:
1H-Isoindole-5-carboxylic acid, 2,3-dihydro-2-(phenylmethyl)-, methyl ester
CAS Number:
127168-94-9
Molecular Formula:
C17H17NO2
Molecular Weight:
267.3224
IUPAC Name:
methyl 2-benzyl-1,3-dihydroisoindole-5-carboxylate
InChI:
InChI=1S/C17H17NO2/c1-20-17(19)14-7-8-15-11-18(12-16(15)9-14)10-13-5-3-2-4-6-13/h2-9H,10-12H2,1H3
InChI Key:
VYXLSDRIKBTOPY-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccc2c(c1)CN(C2)Cc1ccccc1
Properties
Complexity:
338
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
267.126g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
267.328g/mol
Monoisotopic Mass:
267.126g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
29.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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