Methyl 2-nitro-3,4,5-trimethoxybenzoate - CAS 5081-42-5
Catalog: |
BB027222 |
Product Name: |
Methyl 2-nitro-3,4,5-trimethoxybenzoate |
CAS: |
5081-42-5 |
Synonyms: |
methyl 3,4,5-trimethoxy-2-nitrobenzoate |
IUPAC Name: | methyl 3,4,5-trimethoxy-2-nitrobenzoate |
Description: | Methyl 2-nitro-3,4,5-trimethoxybenzoate (CAS# 5081-42-5) is a useful research chemical. |
Molecular Weight: | 271.22 |
Molecular Formula: | C11H13NO7 |
Canonical SMILES: | COC1=C(C(=C(C(=C1)C(=O)OC)[N+](=O)[O-])OC)OC |
InChI: | InChI=1S/C11H13NO7/c1-16-7-5-6(11(13)19-4)8(12(14)15)10(18-3)9(7)17-2/h5H,1-4H3 |
InChI Key: | HCEIEWYPDCDNNU-UHFFFAOYSA-N |
Boiling Point: | 420 ℃ at 760 mmHg |
Melting Point: | 67-69 ℃ |
Purity: | 95 % |
Density: | 1.284 g/cm3 |
Solubility: | 38.5 [ug/mL] (The mean of the results at pH 7.4) |
Appearance: | Pale yellow powder |
MDL: | MFCD00007097 |
LogP: | 1.93040 |
Publication Number | Title | Priority Date |
WO-2021113062-A1 | PDIA4 INHIBITORS AND USE THEREOF FOR INHIBITING ß-CELL PATHOGENESIS AND TREATING DIABETES | 20191202 |
CA-2451452-C | Cyclic diamine compound with condensed-ring groups | 20010629 |
EP-1400510-A1 | Cyclic diamine compounds having fused-ring groups | 20010629 |
EP-1400510-B1 | Cyclic diamine compounds having fused-ring groups | 20010629 |
JP-4225894-B2 | Cyclic diamine compound having a condensed cyclic group | 20010629 |
Complexity: | 330 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 271.06920175 |
Formal Charge: | 0 |
Heavy Atom Count: | 19 |
Hydrogen Bond Acceptor Count: | 7 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 271.06920175 |
Rotatable Bond Count: | 5 |
Topological Polar Surface Area: | 99.8 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.5 |
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