1-Benzyl-4-(hydroxymethyl)-2-pyrrolidone - CAS 96449-69-3
Catalog: |
BB041972 |
Product Name: |
1-Benzyl-4-(hydroxymethyl)-2-pyrrolidone |
CAS: |
96449-69-3 |
Synonyms: |
1-Benzyl-4-(hydroxymethyl)-2-pyrrolidone is a metabolite of Nebracetam, an agonist of the human M1 muscarinic receptor. |
IUPAC Name: | 2-Pyrrolidinone, 4-(hydroxymethyl)-1-(phenylmethyl)-; 4-(Hydroxymethyl)-1-(phenylmethyl)-2-pyrrolidinone; Web1868; Web-1868; Web 1868; WEB-1868 |
Description: | 1.185±0.06 g/cm3 |
Molecular Weight: | 205.25 |
Molecular Formula: | C12H15NO2 |
Canonical SMILES: | Soluble in DMSO |
InChI: | InChI=1S/C12H15NO2/c14-9-11-6-12(15)13(8-11)7-10-4-2-1-3-5-10/h1-5,11,14H,6-9H2 |
InChI Key: | KJNWTBGLUKBKME-UHFFFAOYSA-N |
Boiling Point: | 411.3 °C at 760 mmHg |
Melting Point: | 411.3±28.0°C at 760 mmHg |
Purity: | ≥95% |
Density: | 1.185 g/cm3 |
Solubility: | Store at -20°C |
Storage: | 116041-16-8 (Deleted CAS) |
MDL: | MFCD10003985 |
LogP: | 0.96530 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] |
Precautionary Statement: | P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
WO-2020033707-A1 | Carboxamides as ubiquitin-specific protease inhibitors | 20180809 |
AU-2019319907-A1 | Carboxamides as ubiquitin-specific protease inhibitors | 20180809 |
CN-112867712-A | Carboxamides as ubiquitin-specific protease inhibitors | 20180809 |
EP-3833661-A1 | Carboxamides as ubiquitin-specific protease inhibitors | 20180809 |
KR-20210068010-A | Carboxamide as a ubiquitin-specific protease inhibitor | 20180809 |
Complexity: | 224 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 205.110278721 |
Formal Charge: | 0 |
Heavy Atom Count: | 15 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 205.110278721 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 40.5 |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.5 |
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