BOC-L-Proline
- Iupac Name：(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
- CAS No.: 15761-39-4
- Molecular Weight：215.249
- Modify Date.: 2022-11-22 19:59
- Introduction:
Used in biochemical reagents and peptide synthesis.
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1. Names and Identifiers
- 1.1 Name
- BOC-L-Proline
- 1.2 Synonyms
(2S)-1-{[(2-Methyl-2-propanyl)oxy]carbonyl}-2-pyrrolidinecarboxylic acid (S)-1-(tert-buto×ycarbonyl)pyrrolidine-2-carbo×ylic acid
N-Boc-L-Proline (S)-1-(tert-Butoxycarbonyl)pyrrolidine-2-carboxylic acid 1-(tert-butoxycarbonyl)-L-proline 1,2-Pyrrolidinedicarboxylic acid, 1- (1,1-dimethylethyl) ester, (S)- 1,2-Pyrrolidinedicarboxylic acid, 1-(1,1-dimethylethyl) ester, (2S)- 1-{[(2-Methyl-2-propanyl)oxy]carbonyl}-L-proline 1-tert-Butyloxycarbonyl-L-proline BOC-L-PRO BOC-L-PROLINE-OH Boc-L-Pro-OH Boc-Pro-OH EINECS 239-848-3 L-Proline, N-BOC protected, (2S)-1-(tert-Butoxycarbonyl)pyrrolidine-2-carboxylic acid L-PROLINE-N-T-BOC MFCD00037324 N-(tert-Butoxycarbonyl)-L-proline N-(tert-Butyloxycarbonyl)-L-proline N-Boc-L-proline N-Boc-L-proline
Boc-Pro-OH tert-Butyloxycarbonyl-L-proline
- 1.3 CAS No.
- 15761-39-4
- 1.4 CID
- 85083
- 1.5 EINECS(EC#)
- 239-848-3
- 1.6 Molecular Formula
- C10H17NO4 (isomer)
- 1.7 Inchi
- InChI=1S/C10H17NO4/c1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13/h7H,4-6H2,1-3H3,(H,12,13)/t7-/m0/s1
- 1.8 InChkey
- ZQEBQGAAWMOMAI-ZETCQYMHSA-N
- 1.9 Canonical Smiles
- CC(C)(C)OC(=O)N1CCCC1C(=O)O
- 1.10 Isomers Smiles
- CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)O
2. Properties
- 2.1 Density
- 1.201
- 2.1 Melting point
- 133-136℃
- 2.1 Boiling point
- 337.2 °C at 760 mmHg
- 2.1 Refractive index
- -60 ° (C=2, AcOH)
- 2.1 Flash Point
- 157.7 °C
- 2.1 Precise Quality
- 215.11600
- 2.1 PSA
- 66.84000
- 2.1 logP
- 1.40840
- 2.1 Solubility
- Soluble in acetic acid.
- 2.2 Appearance
- White Crystals or Crystalline Powder
- 2.3 Storage
- Keep Cold.
- 2.4 Chemical Properties
- White to off-white microcrystalline powder
- 2.5 Color/Form
- White to Yellow Solid
- 2.6 pKa
- 4.01±0.20(Predicted)
- 2.7 Water Solubility
- Soluble in acetic acid.
- 2.8 Stability
- Stable at room temperature in closed containers under normal storage and handling conditions.
- 2.9 StorageTemp
- Store at RT.
3. Safety and Handling
- 3.1 Hazard Codes
- Xn
- 3.1 Risk Statements
- R20/21/22
- 3.1 Safety Statements
- S24/25
- 3.1 Hazard Class
- IRRITANT
- 3.1 Hazard Declaration
- H302
- 3.1 RIDADR
- OTH
- 3.1 Caution Statement
- P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P312, P322, P330, P363, P501
- 3.1 WGK Germany
- 3
- 3.1 Safety
-
Hazard Codes: 
Xn
Risk Statements: 20/21/22-36/37/38
R20/21/22: Harmful by inhalation, in contact with skin and if swallowed.
R36/37/38: Irritating to eyes, respiratory system and skin.
Safety Statements: 24/25-36-26
S24/25: Avoid contact with skin and eyes.
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
HazardClass: IRRITANT
4. 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
5. Synthesis Route
15761-39-4Total: 45 Synthesis Route
7. Other Information
- 7.0 Usage
- N-Boc-L-proline is used as an intermediate in organic synthesis. It is also used to prepare daclatasvir, which inhibits the hepatitis C virus (HCV) non-structural 5A (NS5A) protein. Further, it is used as a drug in the treatment of hepatitis C virus (HCV).
- 7.1 Manufacturing Info
- 1,2-Pyrrolidinedicarboxylic acid, 1-(1,1-dimethylethyl) ester, (2S)-: ACTIVE
- 7.2 BRN
- 15828
- 7.3 Chemical Properties
- White to off-white microcrystalline powder
8. Computational chemical data
- Molecular Weight: 215.249g/mol
- Molecular Formula: C10H17NO4
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 215.11575802
- Monoisotopic Mass: 215.11575802
- Complexity: 269
- Rotatable Bond Count: 3
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 4
- Topological Polar Surface Area: 66.8
- Heavy Atom Count: 15
- 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
- CACTVS Substructure Key Fingerprint: AAADceByOAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgAACAAADGzBgAQCCAMABgAIAACQGAAAAAAAAAAAAAGIAAACABIAgCAMQAAEBgCQAACYEQIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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10. Realated Product Infomation
-120YR
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