2,2-Dimethyl-2H-benzo[b][1,4]oxazin-3(4H)-one - CAS 10514-70-2
Catalog: |
BB001563 |
Product Name: |
2,2-Dimethyl-2H-benzo[b][1,4]oxazin-3(4H)-one |
CAS: |
10514-70-2 |
Synonyms: |
2,2-dimethyl-4H-1,4-benzoxazin-3-one; 2,2-dimethyl-4H-1,4-benzoxazin-3-one |
IUPAC Name: | 2,2-dimethyl-4H-1,4-benzoxazin-3-one |
Description: | 2,2-Dimethyl-2H-benzo[b][1,4]oxazin-3(4H)-one (CAS# 10514-70-2) is being studied as a possible PARP-1 inhibitor. |
Molecular Weight: | 177.20 |
Molecular Formula: | C10H11NO2 |
Canonical SMILES: | CC1(C(=O)NC2=CC=CC=C2O1)C |
InChI: | InChI=1S/C10H11NO2/c1-10(2)9(12)11-7-5-3-4-6-8(7)13-10/h3-6H,1-2H3,(H,11,12) |
InChI Key: | LJRUKUQEIHJTEL-UHFFFAOYSA-N |
Appearance: | Solid |
LogP: | 1.88120 |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P264, P270, P273, P301+P312, P330, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
EP-3448859-A1 | Pyrrolopyrrole compositions as pyruvate kinase (pkr) activators | 20170320 |
EP-3448859-B1 | Pyrrolopyrrole compositions as pyruvate kinase (pkr) activators | 20170320 |
EP-3483164-A1 | Pyrrolopyrrole compositions as pyruvate kinase (pkr) activators | 20170320 |
EP-3483164-B1 | Pyrrolopyrrole compositions as pyruvate kinase (pkr) activators | 20170320 |
ES-2747768-T3 | Pyrrolopyrrole compositions as pyruvate kinase activators (PKR) | 20170320 |
Complexity: | 225 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 177.078978594 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 177.078978594 |
Rotatable Bond Count: | 0 |
Topological Polar Surface Area: | 38.3 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.5 |
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