3-Amino-5-nitrobenzoic Acid - CAS 618-84-8
Catalog: |
BB031308 |
Product Name: |
3-Amino-5-nitrobenzoic Acid |
CAS: |
618-84-8 |
Synonyms: |
3-amino-5-nitrobenzoic acid; 3-amino-5-nitrobenzoic acid |
IUPAC Name: | 3-amino-5-nitrobenzoic acid |
Description: | 3-Amino-5-nitrobenzoic Acid was used as a reagent in the synthesis of 2-anilino-7H-pyrrolopyrimidines which may act as PDK1 inhibitors. Also used in the preparation of 3,5-bis substituted anilinopyrimidines which are inhibitors of tyrosine kinase EpHB4. |
Molecular Weight: | 182.13 |
Molecular Formula: | C7H6N2O4 |
Canonical SMILES: | C1=C(C=C(C=C1N)[N+](=O)[O-])C(=O)O |
InChI: | InChI=1S/C7H6N2O4/c8-5-1-4(7(10)11)2-6(3-5)9(12)13/h1-3H,8H2,(H,10,11) |
InChI Key: | ZNVHAQRPXAQKRU-UHFFFAOYSA-N |
Boiling Point: | 453.7 °C at 760 mmHg |
Density: | 1.568 g/cm3 |
Appearance: | Yellow crystalline |
MDL: | MFCD00017025 |
LogP: | 1.97960 |
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 |
CN-112961341-A | Photochromic azobenzene polyamide and preparation method thereof and photochromic nylon fiber | 20210208 |
US-2021179540-A1 | Trisamide compounds and compositions comprising the same | 20191212 |
WO-2021119633-A1 | Trisamide compounds and compositions comprising the same | 20191212 |
CN-110128283-A | A kind of 3,5- diaminobenzoic acid production system and technique | 20190612 |
CN-110128283-B | 3, 5-diaminobenzoic acid production system and process | 20190612 |
PMID | Publication Date | Title | Journal |
22220036 | 20111101 | 2-{[2,8-Bis(trifluoro-meth-yl)quinolin-4-yl](hy-droxy)meth-yl}piperidin-1-ium 3-amino-5-nitro-benzoate sesquihydrate | Acta crystallographica. Section E, Structure reports online |
Complexity: | 225 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 182.03275668 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 182.03275668 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 109 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1 |
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