1-N-Boc-2-piperidone - CAS 85908-96-9
Catalog: |
BB037761 |
Product Name: |
1-N-Boc-2-piperidone |
CAS: |
85908-96-9 |
Synonyms: |
1-Piperidinecarboxylic acid, 2-oxo-, 1,1-dimethylethyl ester; 1,1-Dimethylethyl 2-oxopiperidine-1-carboxylate; 1-(tert-Butoxycarbonyl)-2-piperidone; 1-N-tert-Butoxycarbonyl-2-piperidone; 2-Oxopiperidine-1-carboxylic acid tert-butyl ester; 6-Oxopiperidine-1-carboxylic acid tert-butyl ester; N-Boc-2-piperidone; N-Boc-δ-valerolactam; N-tert-Butoxycarbonyl-2-piperidinone |
IUPAC Name: | tert-butyl 2-oxopiperidine-1-carboxylate |
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: | 199.25 |
Molecular Formula: | C10H17NO3 |
Canonical SMILES: | CC(C)(C)OC(=O)N1CCCCC1=O |
InChI: | InChI=1S/C10H17NO3/c1-10(2,3)14-9(13)11-7-5-4-6-8(11)12/h4-7H2,1-3H3 |
InChI Key: | ULMHMJAEGZPQRY-UHFFFAOYSA-N |
Boiling Point: | 110°C at 0.1 Torr |
Melting Point: | 30-33°C |
Purity: | ≥95% |
Density: | 1.099±0.06 g/cm3 |
Solubility: | Soluble in Chloroform, Methanol |
Appearance: | Off-white Low Melting Solid |
Storage: | Store at 2-8°C |
MDL: | MFCD02179046 |
LogP: | 1.87190 |
GHS Hazard Statement: | H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] |
Precautionary Statement: | P264, P273, P280, P305+P351+P338, P337+P313, P391, and P501 |
Signal Word: | Warning |
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Complexity: | 242 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 199.12084340 |
Formal Charge: | 0 |
Heavy Atom Count: | 14 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 199.12084340 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 46.6 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.3 |
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