3D Mol Similar

N-(4E)-TCO-L-lysine

Iupac Name：9-ethenylcarbazole

CAS No.: 1484-13-5

Molecular Weight：193.24

Modify Date.: 2022-02-11 11:47

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1. Names and Identifiers

1.1 Name: N-(4E)-TCO-L-lysine
1.2 Synonyms: Click Amino Acid / trans-Cyclooct-4-en – L - Lysine (TCO4) / AXIAL isomer Click Amino Acid / trans-Cyclooct-4-en – L - Lysine (TCO4/EQ) / EQUATORIAL isomer L-Lysine, N6-[(4-cycloocten-1-yloxy)carbonyl]- trans-Cyclooct-4-en – L - Lysine (TCO4) / AXIAL isomer

1.3 CAS No.: 1484-13-5

1.4 CID: 15143

1.5 Molecular Formula: C₂₅H₃₈O₅ (isomer)

1.6 Inchi: InChI=1S/C14H11N/c1-2-15-13-9-5-3-7-11(13)12-8-4-6-10-14(12)15/h2-10H,1H2

1.7 InChkey: KKFHAJHLJHVUDM-UHFFFAOYSA-N

1.8 Canonical Smiles: C=CN1C2=CC=CC=C2C3=CC=CC=C31

1.9 Isomers Smiles: C=CN1C2=CC=CC=C2C3=CC=CC=C31

2. Properties

3.1 Melting point: 60-65 °C(lit.)

3.1 Boiling point: 620.7±50.0 °C(Predicted)

3.1 Refractive index: 1.5850 (estimate)

3.1 Vapour pressure: 0mmHg at 25°C

3.1 Precise Quality: 193.08900

3.1 PSA: 4.93000

3.1 logP: 3.89500

3. Safety and Handling

4.1 Symbol: GHS06;GHS08;GHS09;

4.1 Signal Word: DANGER

4.1 Risk Statements: 21/22-38-43-50/53-68

4.1 Safety Statements: 22-23-36/37-60-61

4.1 Packing Group: II

4.1 Hazard Class: 6.1(a)

4.1 Hazard Declaration: H300; H312; H315; H317; H341; H410

4.1 RIDADR: UN 2811 6.1/PG 2

4.1 WGK Germany: 3

4.1 RTECS: FE6350000

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Acute toxicity - Dermal, Category 4

Skin irritation, Category 2

Skin sensitization, Category 1

Germ cell mutagenicity, Category 2

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H302 Harmful if swallowed H312 Harmful in contact with skin H315 Causes skin irritation H317 May cause an allergic skin reaction H341 Suspected of causing genetic defects H410 Very toxic to aquatic life with long lasting effects
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. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P272 Contaminated work clothing should not be allowed out of the workplace. P201 Obtain special instructions before use. P202 Do not handle until all safety precautions have been read and understood. P273 Avoid release to the environment.
Response	P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth. P302+P352 IF ON SKIN: Wash with plenty of water/... P312 Call a POISON CENTER/doctor/\u2026if you feel unwell. P321 Specific treatment (see ... on this label). P362+P364 Take off contaminated clothing and wash it before reuse. P332+P313 If skin irritation occurs: Get medical advice/attention. P333+P313 If skin irritation or rash occurs: Get medical advice/attention. P308+P313 IF exposed or concerned: Get medical advice/ attention. P391 Collect spillage.
Storage	P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

View all

5. Computational chemical data

Molecular Weight: 193.24g/mol
Molecular Formula: C_₂₅H_₃₈O_₅
Compound Is Canonicalized: True
XLogP3-AA: 3.9
Exact Mass: 193.089149355
Monoisotopic Mass: 193.089149355
Complexity: 226
Rotatable Bond Count: 1
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 0
Topological Polar Surface Area: 4.9
Heavy Atom Count: 15
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: AAADccByAAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB/AAAHAAAAAAADAjBHgQwwPMMEACgAyRmRACCgCAhAiAI2CA4ZJgIIOLAkZGEIAhggADIyAcQgMAOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

7. Realated Product Infomation

1580501-94-5 N-(2E)-TCO-L-lysine

2243569-22-2 TCO-PEG3-TCO

2353409-67-1 TCO-PEG8-TCO

2243569-23-3 TCO-PEG4-TCO

2411687-18-6 TCO-PEG2-TCO

1191901-33-3 TCO-carbonate

1609736-43-7 TCO-amine

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