(R)-(+)-1-Boc-3-aminopyrrolidine
- Iupac Name：tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate
- CAS No.：147081-49-0
- Molecular Weight：186.25
1. Names and Identifiers
- 1.1 Name
- (R)-(+)-1-Boc-3-aminopyrrolidine
- 1.2 Synonyms
(3R)-(+)-1-(tert-Butoxycarbonyl)-3-aminopyrrolidine (3R)-(+)-1-Boc-3-aminopyrrolidine (3R)-(+)-3-Amino-1-(tert-butoxycarbonyl)pyrrolidine (3R)-(+)-3-Amino-1-Boc-pyrrolidine (3R)-3-amino-1-(tert-butoxycarbonyl)pyrrolidine (3R)-3-Amino-1-pyrrolidinecarboxylic acid 1,1-dimethylethyl ester (3R)-3-Aminopyrrolidine, N1-BOC protected (3R)-3-Aminopyrrolidine-1-carboxylic Acid T-butyl Ester (R)-(+)-N-BOC-3-AMINOPYRROLIDINE (R)-(+)-N-tert-Butoxycarbonyl-3-aminopyrroli (R)-1-Boc-3-Aminopyrrolidine (R)-3-Amino-1-Boc-pyrroli... (R)-3-AMINO-1-BOC-PYRROLIDINE (R)-3-AMINO-1-N-BOC-PYRROLIDINE (R)-3-amino-N-(t-butoxycarbonyl)-pyrrolidine (R)-3-AMINO-N-BOC-PYRROLIDINE (R)-TERT-BUTYL 3-AMINOPYRROLIDINE-1-CARBOXYLATE 1-Boc-3-(R )-aminopyrrolidine 1-Boc-3-(R)-aminopyrrolidine 1-PYRROLIDINECARBOXYLIC ACID, 3-AMINO-, 1,1-DIMETHYLETHYL ESTER, (3R) 1-Pyrrolidinecarboxylic acid, 3-amino-, 1,1-dimethylethyl ester, (3R)- 2-Methyl-2-propanyl (3R)-3-amino-1-pyrrolidinecarboxylate 3-AMINO-PYRROLIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER, (R) MFCD03419272 R-(+)-1-Boc-3-aminopyrrolidine R-1-N-BOC-3-AMINO PYRROLIDINE T5NTJ AVOX1&1&1 CZ &&R Form Tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate tert-butyl (R)-3-amino-pyrrolidine-1-carboxylate tert-Butyl-(3R)-3-aminopyrrolidin-1-carboxylat
- 1.3 CAS No.
- 147081-49-0
- 1.4 CID
- 854070
- 1.5 EINECS(EC#)
- 604-556-0
- 1.6 Molecular Formula
- C9H18N2O2 (isomer)
- 1.7 Inchi
- InChI=1S/C9H18N2O2/c1-9(2,3)13-8(12)11-5-4-7(10)6-11/h7H,4-6,10H2,1-3H3/t7-/m1/s1
- 1.8 InChkey
- CMIBWIAICVBURI-SSDOTTSWSA-N
- 1.9 Canonical Smiles
- CC(C)(C)OC(=O)N1CCC(C1)N
- 1.10 Isomers Smiles
- CC(C)(C)OC(=O)N1CC[C@H](C1)N
2. Properties
- 3.1 Density
- 1.098
- 3.1 Melting point
- 243-244°C
- 3.1 Boiling point
- 243-244℃
- 3.1 Refractive index
- 1.4720
- 3.1 Flash Point
- 196?
- 3.1 Precise Quality
- 186.13700
- 3.1 PSA
- 55.56000
- 3.1 logP
- 1.59270
- 3.1 Appearance
- colorless to light yellow liquid
- 3.2 Chemical Properties
- Colorless to light yellow liqui (R)-(+)-1-Boc-3-aminopyrrolidine Preparation Products And Raw materials Raw materials
- 3.3 Color/Form
- Pale-yellow to Yellow-brown Liquid
- 3.4 pKa
- 9.55±0.20(Predicted)
- 3.5 StorageTemp
- Keep in dark place,Inert atmosphere,2-8°C
3. Use and Manufacturing
- 4.1 Storage
- Keep Cold. Air Sensitive.
4. Safety and Handling
- 5.1 Symbol
- GHS05, GHS06
- 5.1 Hazard Codes
- C; Xn
- 5.1 Signal Word
- Danger
- 5.1 Risk Statements
- R22
- 5.1 Safety Statements
- 26-36/37/39
- 5.1 Packing Group
- Ⅲ
- 5.1 Hazard Class
- 8
- 5.1 Hazard Declaration
- H301-H318
- 5.1 RIDADR
- UN 2810 6.1/PG 3
- 5.1 Caution Statement
- P280-P301 + P310-P305 + P351 + P338
- 5.1 WGK Germany
- 3
- 5.1 Safety
-
Hazard Codes:?
C,
Xn
Risk Statements: 22-41-44
R22: (R)-(+)-1-Boc-3-aminopyrrolidine (CAS NO.147081-49-0) is harmful if swallowed.?
R41: Risk of serious damage to the eyes.?
R44: Risk of explosion if heated under confinement.
Safety Statements: 26-36/37/39
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S36/37/39: Wear suitable protective clothing, gloves and eye/face protection.
RIDADR: UN 2810 6.1/PG 3
- 5.2 Sensitive
- Air Sensitive
5. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
Acute toxicity - Oral, Category 3
Serious eye damage, Category 1
2.2 GHS label elements, including precautionary statements
| Pictogram(s) |   |
| Signal word | Danger |
| Hazard statement(s) | H301 Toxic if swallowed H318 Causes serious eye damage |
| Precautionary statement(s) | |
| Prevention | P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P280 Wear protective gloves/protective clothing/eye protection/face protection. |
| Response | P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026 P321 Specific treatment (see ... on this label). P330 Rinse mouth. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P310 Immediately call a POISON CENTER/doctor/\u2026 |
| Storage | P405 Store locked up. |
| Disposal | P501 Dispose of contents/container to ... |
2.3 Other hazards which do not result in classification
none
6. Synthesis Route
147081-49-0Total: 9 Synthesis Route
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-
-
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 |
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Literatures:
Davies, Stephen G.; Garner, A. Christopher; Goddard, Euan C.; Kruchinin, Dennis; Roberts, Paul M.; Smith, Andrew D.; Rodriguez-Solla, Humberto; Thomson, James E.; Toms, Steven M.
Organic and Biomolecular Chemistry, 2007 , vol. 5, # 12 p. 1961 - 1969
Yield: ~59%
|
8. Other Information
- 8.0 Uses
-
(R)-(+)-1-Boc-3-aminopyrrolidine may be used to prepare:
- Descarboxamide analog and Na-methylated analogs of 4-N-(Nω-nitro-L-argininyl)-trans-4-amino-L-proline amide.
- Histamine 3 (H3) receptor antagonists containing pyrrolidin-3-yl-N-methylbenzamide moiety.
- 8.1 Chemical Properties
- Colorless to light yellow liqui
9. Computational chemical data
- Molecular Weight：186.25g/mol
- Molecular Formula：C9H18N2O2
- Compound Is Canonicalized：True
- XLogP3-AA：0.4
- Exact Mass：186.136827821
- Monoisotopic Mass：186.136827821
- Complexity：198
- Rotatable Bond Count：2
- Hydrogen Bond Donor Count：1
- Hydrogen Bond Acceptor Count：3
- Topological Polar Surface Area：55.6
- Heavy Atom Count：13
- Defined Atom Stereocenter Count：1
- Undefined Atom Stereocenter Count：0
- Defined Bond Stereocenter Count：0
- Undefined Bond Stereocenter Count：0
- Isotope Atom Count：0
- Covalently-Bonded Unit Count：1
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