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Home> Encyclopedia >Pharmaceutical Intermediates>Organic Intermediate>Pharmaceutical
N-(tert-Butoxycarbonyl)-4-piperidone structure
N-(tert-Butoxycarbonyl)-4-piperidone structure

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. View more+
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):?HarmfulXn,IrritantXi
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

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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