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13013-02-0 | Butanoic acid, 4-nitro-, methyl ester
CAS No: 13013-02-0 Catalog No: AG000U2A MDL No:MFCD00007408
Product Description
Catalog Number:
AG000U2A
Chemical Name:
Butanoic acid, 4-nitro-, methyl ester
CAS Number:
13013-02-0
Molecular Formula:
C5H9NO4
Molecular Weight:
147.1293
MDL Number:
MFCD00007408
IUPAC Name:
methyl 4-nitrobutanoate
InChI:
InChI=1S/C5H9NO4/c1-10-5(7)3-2-4-6(8)9/h2-4H2,1H3
InChI Key:
UBSPKGKFFQKZJB-UHFFFAOYSA-N
SMILES:
COC(=O)CCC[N+](=O)[O-]
EC Number:
235-866-0
NSC Number:
126459
Properties
Complexity:
128
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
147.053g/mol
Formal Charge:
0
Heavy Atom Count:
10
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
147.13g/mol
Monoisotopic Mass:
147.053g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
72.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.6
Literature
| Title | Journal |
|---|---|
| Enantioselective Henry addition of methyl 4-nitrobutyrate to aldehydes. Chiral building blocks for 2-pyrrolidinones and other derivatives. | Organic letters 20100702 |
| Synthesis of gamma-nitro aliphatic methyl esters via Michael additions promoted by microwave irradiation. | Molecules (Basel, Switzerland) 20090421 |
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