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Home > Nitro Compounds > 85317-52-8
85317-52-8 | methyl 4-nitrophenylalaninate
CAS No: 85317-52-8 Catalog No: AG004LOO MDL No:MFCD06410829
Product Description
Catalog Number:
AG004LOO
Chemical Name:
methyl 4-nitrophenylalaninate
CAS Number:
85317-52-8
Molecular Formula:
C10H12N2O4
Molecular Weight:
224.2133
MDL Number:
MFCD06410829
IUPAC Name:
methyl 2-amino-3-(4-nitrophenyl)propanoate
InChI:
InChI=1S/C10H12N2O4/c1-16-10(13)9(11)6-7-2-4-8(5-3-7)12(14)15/h2-5,9H,6,11H2,1H3
InChI Key:
FUFUQQWIXMPZFU-UHFFFAOYSA-N
SMILES:
COC(=O)[C@H](Cc1ccc(cc1)[N+](=O)[O-])N
Properties
Complexity:
256
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
224.08g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
224.216g/mol
Monoisotopic Mass:
224.08g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
98.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
Literature
| Title | Journal |
|---|---|
| (S)-1-Methoxy-carbonyl-3-(4-nitro-phen-yl)propan-2-aminium bromide. | Acta crystallographica. Section E, Structure reports online 20091001 |
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