3-Ethynyl-2-methylpyridine - CAS 30413-55-9
Catalog: |
BB063217 |
Product Name: |
3-Ethynyl-2-methylpyridine |
CAS: |
30413-55-9 |
Synonyms: |
3-Ethynyl-2-methylpyridine; 2-Methyl-3-ethynylpyridine; 3-Ethynyl-2-picoline |
IUPAC Name: | 3-ethynyl-2-methylpyridine |
Description: | 3-Ethynyl-2-methylpyridine is used in preparation of Isoquinolinone derivatives as PI3K modulators and therapeutic uses thereof. |
Molecular Weight: | 117.14 |
Molecular Formula: | C8H7N |
Canonical SMILES: | CC1=C(C=CC=N1)C#C |
InChI: | InChI=1S/C8H7N/c1-3-8-5-4-6-9-7(8)2/h1,4-6H,2H3 |
InChI Key: | QWIFZJLXMLPGCA-UHFFFAOYSA-N |
References: | Palombella, Vito J., et al. PCT Int. Appl., (2015). |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 |
Signal Word: | Warning |
Complexity: | 131 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 117.057849228 |
Formal Charge: | 0 |
Heavy Atom Count: | 9 |
Hydrogen Bond Acceptor Count: | 1 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 117.057849228 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 12.9Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.5 |
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