Ethyl 4-bromo-3,5-dimethyl-1H-pyrrole-2-carboxylate - CAS 5408-07-1
Catalog: |
BB028492 |
Product Name: |
Ethyl 4-bromo-3,5-dimethyl-1H-pyrrole-2-carboxylate |
CAS: |
5408-07-1 |
Synonyms: |
4-Bromo-3,5-dimethyl-1H-pyrrole-2-carboxylic acid ethyl ester; 1H-Pyrrole-2-carboxylic acid, 4-bromo-3,5-dimethyl-, ethyl ester; Pyrrole-2-carboxylic acid, 4-bromo-3,5-dimethyl-, ethyl ester; 2,5-Dimethyl-3-bromo-5-(ethoxycarbonyl)pyrrole; NSC 10761 |
IUPAC Name: | ethyl 4-bromo-3,5-dimethyl-1H-pyrrole-2-carboxylate |
Molecular Weight: | 246.10 |
Molecular Formula: | C9H12BrNO2 |
Canonical SMILES: | CCOC(=O)C1=C(C(=C(N1)C)Br)C |
InChI: | InChI=1S/C9H12BrNO2/c1-4-13-9(12)8-5(2)7(10)6(3)11-8/h11H,4H2,1-3H3 |
InChI Key: | POLBZQUAKJYNIF-UHFFFAOYSA-N |
Boiling Point: | 320.4±37.0°C at 760 Torr |
Melting Point: | 166°C (dec.) |
Purity: | 95% |
Density: | 1.440±0.06 g/cm3 |
MDL: | MFCD02647051 |
LogP: | 2.57070 |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
AU-2018244935-A1 | Naphthyridines as inhibitors of HPK1 | 20170330 |
CN-110678466-A | Naphthyridines as HPK1 inhibitors | 20170330 |
EP-3601284-A1 | Naphthyridines as inhibitors of hpk1 | 20170330 |
JP-2020512974-A | Naphthyridine as an inhibitor of HPK1 | 20170330 |
KR-20190136028-A | Naphthyridine as an HPK1 Inhibitor | 20170330 |
Complexity: | 198 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 245.00514 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 245.00514 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 42.1 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.7 |
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