Methyl 2-amino-5-bromobenzoate - CAS 52727-57-8
Catalog: |
BB027922 |
Product Name: |
Methyl 2-amino-5-bromobenzoate |
CAS: |
52727-57-8 |
Synonyms: |
methyl 2-amino-5-bromobenzoate |
IUPAC Name: | methyl 2-amino-5-bromobenzoate |
Description: | Methyl 2-amino-5-bromobenzoate (CAS# 52727-57-8) is used as a potential PqsD inhibitor against pseudomonas aeruginosa infections. |
Molecular Weight: | 230.06 |
Molecular Formula: | C8H8BrNO2 |
Canonical SMILES: | COC(=O)C1=C(C=CC(=C1)Br)N |
InChI: | InChI=1S/C8H8BrNO2/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4H,10H2,1H3 |
InChI Key: | QVNYNHCNNGKULA-UHFFFAOYSA-N |
Boiling Point: | 286.3 °C at 760 mmHg |
Purity: | 98 % |
Density: | 1.578 g/cm3 |
Appearance: | White to light yellow crystal powder |
MDL: | MFCD00144761 |
LogP: | 2.39910 |
GHS Hazard Statement: | H315 (97.83%): 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 |
CN-111499644-A | Imidazo [1,5-a ] quinazoline-5 (4H) -ketone derivative and preparation method and application thereof | 20200424 |
CN-111499644-B | Imidazo [1,5-a ] quinazoline-5 (4H) -ketone derivative and preparation method and application thereof | 20200424 |
WO-2021209473-A1 | Biphenyl derivatives | 20200416 |
WO-2021202964-A1 | Allosteric chromenone inhibitors of phosphoinositide 3-kinase (pi3k) for the treatment of diseases associated with p13k modulation | 20200403 |
WO-2021166998-A1 | Stable bioisostere of resolvin e2 | 20200218 |
PMID | Publication Date | Title | Journal |
22940051 | 20121101 | Growth and characterization of Methyl 2-amino-5-bromobenzoate crystal for NLO applications | Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy |
22090939 | 20110801 | Methyl 2-amino-5-bromo-benzoate | Acta crystallographica. Section E, Structure reports online |
21583983 | 20090430 | 6-Bromo-1-methyl-1H-2,1-benzothia-zin-4(3H)-one 2,2-dioxide | Acta crystallographica. Section E, Structure reports online |
21583998 | 20090402 | Methyl 5-bromo-2-[meth-yl(methyl-sulfon-yl)amino]benzoate | Acta crystallographica. Section E, Structure reports online |
21581988 | 20090128 | 6-Bromo-1-ethyl-1H-2,1-benzothia-zin-4(3H)-one 2,2-dioxide | Acta crystallographica. Section E, Structure reports online |
Complexity: | 174 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 228.97384 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 228.97384 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 52.3 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.4 |
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