Methyl 2-Amino-6-nitrobenzoate - CAS 57113-89-0
Catalog: |
BB029582 |
Product Name: |
Methyl 2-Amino-6-nitrobenzoate |
CAS: |
57113-89-0 |
Synonyms: |
2-amino-6-nitrobenzoic acid methyl ester; methyl 2-amino-6-nitrobenzoate |
IUPAC Name: | methyl 2-amino-6-nitrobenzoate |
Description: | Methyl 2-Amino-6-nitrobenzoate (CAS# 57113-89-0) is used as a reactant in the preparation of saliphenylhalamide and its simplified analogs as V-ATPase inhibitors. |
Molecular Weight: | 196.16 |
Molecular Formula: | C8H8N2O4 |
Canonical SMILES: | COC(=O)C1=C(C=CC=C1[N+](=O)[O-])N |
InChI: | InChI=1S/C8H8N2O4/c1-14-8(11)7-5(9)3-2-4-6(7)10(12)13/h2-4H,9H2,1H3 |
InChI Key: | NFPMHGVGDWXWRJ-UHFFFAOYSA-N |
Boiling Point: | 339.2 °C at 760 mmHg |
Density: | 1.386 g/cm3 |
Appearance: | Solid |
LogP: | 2.06800 |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
US-2015148550-A1 | Novel compounds as chloride channel blocking agent | 20131127 |
US-9834537-B2 | Compounds as chloride channel blocking agent | 20131127 |
US-2009325987-A1 | Quinazolinedione derivatives as trpa1 modulators | 20080617 |
US-7951814-B2 | Quinazolinedione derivatives as TRPA1 modulators | 20080617 |
WO-2010004390-A1 | Quinazoline dione derivatives as trpa1 modulators | 20080617 |
Complexity: | 238 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 196.04840674 |
Formal Charge: | 0 |
Heavy Atom Count: | 14 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 196.04840674 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 98.1 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.5 |
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