N-Fmoc-N'-trityl-L-histidine
- Iupac Name：(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-tritylimidazol-4-yl)propanoic acid
- CAS No.: 109425-51-6
- Molecular Weight：619.70800
- Modify Date.: 2022-11-22 19:49
- Introduction:
White crystalline powder
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1. Names and Identifiers
- 1.1 Name
- N-Fmoc-N'-trityl-L-histidine
- 1.2 Synonyms
(2S)-2-([[(9H-Fluoren-9-yl)methoxy]carbonyl]amino)-3-[1-(triphenylmethyl)-1H-imidazol-4-yl]propanoic acid (2S)-2-(9H-Fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoic acid Fmoc-His(Trt)-OH L-Histidine, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-1-(triphenylmethyl)- N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-1-(triphenylmethyl)-L-histidine
- 1.3 CAS No.
- 109425-51-6
- 1.4 CID
- 11422193
- 1.5 EINECS(EC#)
- 600-919-2
- 1.6 Molecular Formula
- C40H33N3O4 (isomer)
- 1.7 Inchi
- InChI=1S/C40H33N3O4/c44-38(45)37(42-39(46)47-26-36-34-22-12-10-20-32(34)33-21-11-13-23-35(33)36)24-31-25-43(27-41-31)40(28-14-4-1-5-15-28,29-16-6-2-7-17-29)30-18-8-3-9-19-30/h1-23,25,27,36-37H,24,26H2,(H,42,46)(H,44,45)/t37-/m0/s1
- 1.8 InChkey
- XXMYDXUIZKNHDT-QNGWXLTQSA-N
- 1.9 Canonical Smiles
- C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)N4C=C(N=C4)CC(C(=O)O)NC(=O)OCC5C6=CC=CC=C6C7=CC=CC=C57
- 1.10 Isomers Smiles
- C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)N4C=C(N=C4)C[C@@H](C(=O)O)NC(=O)OCC5C6=CC=CC=C6C7=CC=CC=C57
2. Properties
- 2.1 Density
- 1.24 g/cm3
- 2.1 Melting point
- 150-155°C(lit.)
- 2.1 Boiling point
- 811.7ºC at 760 mmHg
- 2.1 Refractive index
- 97 ° (C=5, CHCl3)
- 2.1 Flash Point
- 444.7ºC
- 2.1 Precise Quality
- 619.24700
- 2.1 PSA
- 93.45000
- 2.1 logP
- 7.64860
- 2.1 Appearance
- White to off-white Powder
- 2.2 Storage
- Keep Cold. Moisture Sensitive. Store under Argon.
- 2.3 Chemical Properties
- White crystalline powder N-Fmoc-N'-trityl-L-histidineSupplier
- 2.4 Color/Form
- White to off-white
- 2.5 pKa
- 3.06±0.10(Predicted)
- 2.6 Water Solubility
- Slightly soluble in water.
- 2.7 StorageTemp
- 2-8°C
3. Safety and Handling
- 3.1 Hazard Codes
- Xi
- 3.1 Risk Statements
- R36/37/38
- 3.1 Safety Statements
- S26
- 3.1 Hazard Declaration
- H302
- 3.1 RIDADR
- NONH for all modes of transport
- 3.1 Caution Statement
- P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P312, P322, P330, P363, P403+P233, P405, P501
- 3.1 WGK Germany
- 3
4. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
no data available
2.2 GHS label elements, including precautionary statements
| Pictogram(s) | no data available |
| Signal word | no data available |
| Hazard statement(s) | no data available |
| Precautionary statement(s) | |
| Prevention | no data available |
| Response | no data available |
| Storage | no data available |
| Disposal | no data available |
2.3 Other hazards which do not result in classification
no data available
5. Synthesis Route
109425-51-6Total: 2 Synthesis Route
7. Other Information
- 7.0 BRN
- 5204720
- 7.1 Chemical Properties
- White crystalline powder
- 7.2 Usage
- It is used in the synthesis and application of Fmoc-His(3-Bum)-OH.
8. Computational chemical data
- Molecular Weight: 619.70800g/mol
- Molecular Formula: C40H33N3O4
- Compound Is Canonicalized: True
- XLogP3-AA: 7.5
- Exact Mass: 619.24710654
- Monoisotopic Mass: 619.24710654
- Complexity: 967
- Rotatable Bond Count: 11
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 5
- Topological Polar Surface Area: 93.4
- Heavy Atom Count: 47
- 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: AAADcfB/OAAAAAAAAAAAAAAAAAAAAeIAAAAwYMGDAAAAAGAB1AAAHgAQCAAADajhngY9mJfMFgCoAzT3fACCgC0xEqAJ2IG4dImKaDLA2TGcYAhs1gPYyCe80fIOgAAAAAAQAAAAAAAAACAAAQAACAAAAA==
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10. Realated Product Infomation
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