2-Methylbenzothiazole-5-carbonitrile - CAS 90418-93-2
Catalog: |
BB039851 |
Product Name: |
2-Methylbenzothiazole-5-carbonitrile |
CAS: |
90418-93-2 |
Synonyms: |
2-methyl-1,3-benzothiazole-5-carbonitrile; 2-methyl-1,3-benzothiazole-5-carbonitrile |
IUPAC Name: | 2-methyl-1,3-benzothiazole-5-carbonitrile |
Description: | 2-Methylbenzothiazole-5-carbonitrile (CAS# 90418-93-2) is a useful research chemical compound. |
Molecular Weight: | 174.22 |
Molecular Formula: | C9H6N2S |
Canonical SMILES: | CC1=NC2=C(S1)C=CC(=C2)C#N |
InChI: | InChI=1S/C9H6N2S/c1-6-11-8-4-7(5-10)2-3-9(8)12-6/h2-4H,1H3 |
InChI Key: | LMGBAGZYSFICDQ-UHFFFAOYSA-N |
LogP: | 2.47638 |
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 |
US-10640476-B2 | Bicyclic heteroaryl derivatives and preparation and uses thereof | 20170330 |
US-2016031891-A1 | Inhibitors of bruton's tyrosine kinase | 20140801 |
US-2017015671-A1 | Inhibitors of bruton's tyrosine kinase | 20140801 |
WO-2016019233-A1 | Inhibitors of bruton's tyrosine kinase | 20140801 |
EP-2703399-A1 | Oxazine derivative and bace 1 inhibitor containing same | 20110426 |
Complexity: | 220 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 174.02516937 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 174.02516937 |
Rotatable Bond Count: | 0 |
Topological Polar Surface Area: | 64.9 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.5 |
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