N-(tert-Butoxycarbonyl)-4-piperidone
- Iupac Name：tert-butyl 4-oxopiperidine-1-carboxylate
- CAS No.: 79099-07-3
- Molecular Weight：199.24688
- Modify Date.: 2022-11-25 00:55
- Introduction: 1-t-Boc-4-piperidone is a compound useful in organic synthesis.
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1. Names and Identifiers
- 1.1 Name
- N-(tert-Butoxycarbonyl)-4-piperidone
- 1.2 Synonyms
1-Boc-4-piperidinone 1-Boc-4-Piperidone 1-Boc-piperidin-4-one 1-Piperidinecarboxylic acid, 4-oxo-, 1,1-dimethylethyl ester 1-tert-Butoxycarbonyl-4-piperidone 2-Methyl-2-propanyl 4-oxo-1-piperidinecarboxylate Boc-4-piperidone MFCD00151800 N-(tert-Butoxycarbonyl)piperidin-4-one N-BOC-4-PIPERIDINONE N-Boc-4-piperidone N-tert Boc-4-piperidone N-tert-Boc-4-piperidone RARECHEM AH CK 0062 T-BUTOXYCARBONYL-4-PIPERIDONE T-BUTYL-4-PIPERIDONE-1-CARBOXYLATE TERT-BUTYL 4-OXO-1-PIPERIDINECARBOXYLATE TERT-BUTYL 4-OXOPIPERIDINE-1-CARBOXYLATE TERT-BUTYL 4-OXOTETRAHYDRO-1(2H)-PYRIDINECARBOXYLATE tert-Butyl-4-oxopiperidin-1-carboxylat TIMTEC-BB SBB008535
- 1.3 CAS No.
- 79099-07-3
- 1.4 CID
- 735900
- 1.5 EINECS(EC#)
- 616-664-5
- 1.6 Molecular Formula
- C10H17NO3 (isomer)
- 1.7 Inchi
- InChI=1S/C10H17NO3/c1-10(2,3)14-9(13)11-6-4-8(12)5-7-11/h4-7H2,1-3H3
- 1.8 InChkey
- ROUYFJUVMYHXFJ-UHFFFAOYSA-N
- 1.9 Canonical Smiles
- CC(C)(C)OC(=O)N1CCC(=O)CC1
- 1.10 Isomers Smiles
- CC(C)(C)OC(=O)N1CCC(=O)CC1
2. Properties
- 2.1 Density
- 1.099
- 2.1 Melting point
- 73-77℃
- 2.1 Boiling point
- 289.8 oC at 760 mmHg
- 2.1 Refractive index
- 1.481
- 2.1 Flash Point
- 129.1 oC
- 2.1 Precise Quality
- 199.12100
- 2.1 PSA
- 46.61000
- 2.1 logP
- 1.52430
- 2.1 Appearance
- White to slightly yellow Crystalline Powder
- 2.2 Storage
- Ambient temperatures.
- 2.3 Chemical Properties
- Light Yellow Powder N-(tert-Butoxycarbonyl)-4-piperidone Preparation Products And Raw materials Preparation Products
- 2.4 Color/Form
- Pale-yellow to Yellow-brown Solid
- 2.5 pKa
- -1.58±0.20(Predicted)
- 2.6 Water Solubility
- slightly soluble
- 2.7 StorageTemp
- Store at 0-5°C
3. Use and Manufacturing
- 3.1 Usage
- 1-t-Boc-4-piperidone is a compound useful in organic synthesis.
4. Safety and Handling
- 4.1 Hazard Codes
- Xn
- 4.1 Risk Statements
- R22;R36/38
- 4.1 Safety Statements
- S26;S37/39
- 4.1 Hazard Class
- IRRITANT
- 4.1 Hazard Declaration
- H302
- 4.1 Caution 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, P501
- 4.1 WGK Germany
- 3
- 4.1 Safety
-
Hazard Codes?of N-(tert-Butoxycarbonyl)-4-piperidone (CAS NO.79099-07-3):?
Xn,
Xi
Risk Statements: 36/37/38-20/21/22?
R36/37/38: Irritating to eyes, respiratory system and skin.?
R20/21/22: Harmful by inhalation, in contact with skin and if swallowed.
Safety Statements: 37/39-26-36?
S37/39: Wear suitable gloves and eye/face protection.?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S36: Wear suitable protective clothing.
WGK Germany: 3
Hazard Note: Irritant
- 4.2 Specification
-
Light Yellow Powder
Safety Statements:37/39-26-36
37/39:Wear suitable protective clothing, gloves and eye/face
protection
26:In case of contact with eyes, rinse immediately with plenty
of water and seek medical advice
36:Wear suitable protective clothing
5. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
Not classified.
2.2 GHS label elements, including precautionary statements
| Pictogram(s) | No symbol. |
| Signal word | No signal word. |
| Hazard statement(s) | none |
| Precautionary statement(s) | |
| Prevention | none |
| Response | none |
| Storage | none |
| Disposal | none |
2.3 Other hazards which do not result in classification
none
7. Synthesis Route
79099-07-3Total: 21 Synthesis Route
9. Other Information
- 9.0 Usage
- 1-Boc-4-piperidone is used as a pharmaceutical intermediate. It is involved in the preparation of 1-piperidin-4-yl-substituted butyro- and valerolactams.
10. Computational chemical data
- Molecular Weight: 199.24688g/mol
- Molecular Formula: C10H17NO3
- Compound Is Canonicalized: True
- XLogP3-AA: 0.6
- Exact Mass: 199.12084340
- Monoisotopic Mass: 199.12084340
- Complexity: 232
- Rotatable Bond Count: 2
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Topological Polar Surface Area: 46.6
- Heavy Atom Count: 14
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADceByMAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAAAAAAAHgAAAAAADETBgAQCCAMABAAIAIAQGAAAAAAAAAAAAAEIAAAAAAoAgAAMAAAABgCAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
11. Question & Answer
-
N-(tert-Butoxycarbonyl)-4-piperidone is also known as N-boc-4-piperidone, where boc is short for t-Butyloxy carbonyl. Also, boc is often adopted as a protecting group in organic synthesis. 1 N-boc-4-piperidone is the derivative of 4-piperidone and is an important pharmaceutical intermediate. N-boc-...
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