δ-Valerolactam - CAS 675-20-7
Catalog: |
BB033314 |
Product Name: |
δ-Valerolactam |
CAS: |
675-20-7 |
Synonyms: |
2-Piperidone; 2-Piperidinone; 2-Oxopiperidine; 5-Aminopentanoic acid lactam; 5-Pentanolactam; NSC 18894; NSC 2305; Pentanoic acid, 5-amino-, lactam; Valerolactim; α-Piperidone |
IUPAC Name: | piperidin-2-one |
Description: | An impurity of Apixaban, a direct factor Xa inhibitor used as an anticoagulant for the prevention of venous thromboembolism and stroke in atrial fibrillation. |
Molecular Weight: | 99.13 |
Molecular Formula: | C5H9NO |
Canonical SMILES: | C1CCNC(=O)C1 |
InChI: | InChI=1S/C5H9NO/c7-5-3-1-2-4-6-5/h1-4H2,(H,6,7) |
InChI Key: | XUWHAWMETYGRKB-UHFFFAOYSA-N |
Boiling Point: | 256°C |
Melting Point: | 39.5°C |
Purity: | ≥95% |
Density: | 1.001±0.06 g/cm3 |
Solubility: | Soluble in Chloroform (Slightly), Methanol (Slightly) |
Appearance: | White or off-white crystalline solid |
Storage: | Store at RT |
MDL: | MFCD00006037 |
LogP: | 0.61530 |
Refractive Index: | 1.75 |
GHS Hazard Statement: | H315 (60%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
WO-2021194144-A1 | Novel pyrimidine derivative, and composition for preventing or treating neurodegenerative diseases and cancer, comprising same | 20200323 |
US-2021300920-A1 | KRAS Mutant Protein Inhibitors | 20200317 |
WO-2021185233-A1 | Kras mutant protein inhibitors | 20200317 |
WO-2021178684-A1 | Car and nrf2 dual activator agents for cyclophosphamide-based and doxorubicin-based treatments of cancer | 20200304 |
KR-20200021494-A | Novel nucleoside or nucleotide derivatives, and use thereof | 20200220 |
PMID | Publication Date | Title | Journal |
34170685 | 20210719 | A Gene Expression Biomarker Predicts Heat Shock Factor 1 Activation in a Gene Expression Compendium | Chemical research in toxicology |
24456472 | 20140227 | Discovery of AMG 232, a potent, selective, and orally bioavailable MDM2-p53 inhibitor in clinical development | Journal of medicinal chemistry |
23811823 | 20130901 | Identification of 2-piperidone as a biomarker of CYP2E1 activity through metabolomic phenotyping | Toxicological sciences : an official journal of the Society of Toxicology |
22985049 | 20121011 | Excited state tautomerization of 7-azaindole in a 1:1 complex with δ-valerolactam: a comparative study with the homodimer | The journal of physical chemistry. A |
23125771 | 20121001 | 2,4-Bis(4-eth-oxy-phen-yl)-1-methyl-3-aza-bicyclo-[3.3.1]nonan-9-one | Acta crystallographica. Section E, Structure reports online |
Complexity: | 80.1 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 99.068413911 |
Formal Charge: | 0 |
Heavy Atom Count: | 7 |
Hydrogen Bond Acceptor Count: | 1 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 99.068413911 |
Rotatable Bond Count: | 0 |
Topological Polar Surface Area: | 29.1 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | -0.5 |
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