Methyl 4-nitrobutyrate - CAS 13013-02-0
Catalog: |
BB007051 |
Product Name: |
Methyl 4-nitrobutyrate |
CAS: |
13013-02-0 |
Synonyms: |
methyl 4-nitrobutanoate |
IUPAC Name: | methyl 4-nitrobutanoate |
Description: | Butyric acid derivative. Displays some anti-inflammatory activity. |
Molecular Weight: | 147.13 |
Molecular Formula: | C5H9NO4 |
Canonical SMILES: | COC(=O)CCC[N+](=O)[O-] |
InChI: | InChI=1S/C5H9NO4/c1-10-5(7)3-2-4-6(8)9/h2-4H2,1H3 |
InChI Key: | UBSPKGKFFQKZJB-UHFFFAOYSA-N |
Boiling Point: | 238.5 °C at 760 mmHg |
Density: | 1.149 g/mL at 25 °C (lit.) |
Storage: | Sealed in dry, 2-8 °C |
MDL: | MFCD00007408 |
LogP: | 0.73950 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
WO-2021201054-A1 | Non-aqueous electrolyte for battery, precursor for lithium secondary battery, method for manufacturing lithium secondary battery, lithium secondary battery, phosphazene compound, and additive for battery | 20200331 |
WO-2020261114-A1 | 2,3-dihydroquinazolin compounds as nav1.8 inhibitors | 20190627 |
CN-109384816-A | Electroluminescent organic material and device | 20170810 |
EP-3444258-A2 | Organic electroluminescent materials and devices | 20170810 |
EP-3444258-B1 | Organic electroluminescent materials and devices | 20170810 |
PMID | Publication Date | Title | Journal |
25462220 | 20150107 | Antimycobacterial activity of natural products and synthetic agents: pyrrolodiquinolines and vermelhotin as anti-tubercular leads against clinical multidrug resistant isolates of Mycobacterium tuberculosis | European journal of medicinal chemistry |
20536220 | 20100702 | Enantioselective Henry addition of methyl 4-nitrobutyrate to aldehydes. Chiral building blocks for 2-pyrrolidinones and other derivatives | Organic letters |
19384288 | 20090421 | Synthesis of gamma-nitro aliphatic methyl esters via Michael additions promoted by microwave irradiation | Molecules (Basel, Switzerland) |
Complexity: | 128 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 147.05315777 |
Formal Charge: | 0 |
Heavy Atom Count: | 10 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 147.05315777 |
Rotatable Bond Count: | 4 |
Topological Polar Surface Area: | 72.1 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.6 |
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