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(2S)-2-[[2-(2,3-dichlorophenoxy)-1-oxoethyl]amino]-N-[(3S)-1-(2-furanylmethylthio)-2-oxoheptan-3-yl]-4-methylpentanamide structure
(2S)-2-[[2-(2,3-dichlorophenoxy)-1-oxoethyl]amino]-N-[(3S)-1-(2-furanylmethylthio)-2-oxoheptan-3-yl]-4-methylpentanamide structure

(2S)-2-[[2-(2,3-dichlorophenoxy)-1-oxoethyl]amino]-N-[(3S)-1-(2-furanylmethylthio)-2-oxoheptan-3-yl]-4-methylpentanamide

Iupac Name:2-(dimethylamino)ethyl 4-(butylamino)benzoate;hydrochloride
CAS No.: 136-47-0
Molecular Weight:300.82
Modify Date.: 2022-03-07 13:30
1. Names and Identifiers
1.1 Name
(2S)-2-[[2-(2,3-dichlorophenoxy)-1-oxoethyl]amino]-N-[(3S)-1-(2-furanylmethylthio)-2-oxoheptan-3-yl]-4-methylpentanamide
1.2 CAS No.
136-47-0
1.3 CID
8695
1.4 Molecular Formula
C20H25NOS (isomer)
1.5 Inchi
InChI=1S/C15H24N2O2.ClH/c1-4-5-10-16-14-8-6-13(7-9-14)15(18)19-12-11-17(2)3;/h6-9,16H,4-5,10-12H2,1-3H3;1H
1.6 InChkey
PPWHTZKZQNXVAE-UHFFFAOYSA-N
1.7 Canonical Smiles
CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C.Cl
1.8 Isomers Smiles
CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C.Cl
2. Properties
3.1 Melting point
149°C
3.1 Refractive index
1.5200 (estimate)
3.1 Vapour pressure
2.87E-06mmHg at 25°C
3.1 Precise Quality
300.16000
3.1 PSA
41.57000
3.1 logP
3.49200
3. Safety and Handling
4.1 Symbol
GHS06
4.1 Signal Word
Danger
4.1 Risk Statements
25-36-43-42/43
4.1 Safety Statements
26-36/37-45-36/37/39-22-53
4.1 Packing Group
III
4.1 Hazard Class
6.1
4.1 Hazard Declaration
H301-H317-H319
4.1 RIDADR
2811
4.1 Caution Statement
P280-P301 + P310-P305 + P351 + P338
4.1 WGK Germany
3
4.1 RTECS
DG4900000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

Skin sensitization, Category 1

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H301 Toxic if swallowed

H317 May cause an allergic skin reaction

H319 Causes serious eye irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P272 Contaminated work clothing should not be allowed out of the workplace.

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.

P302+P352 IF ON SKIN: Wash with plenty of water/...

P333+P313 If skin irritation or rash occurs: Get medical advice/attention.

P362+P364 Take off contaminated clothing and wash it before reuse.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight: 300.82g/mol
  • Molecular Formula: C20H25NOS
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 300.1604557
  • Monoisotopic Mass: 300.1604557
  • Complexity: 249
  • Rotatable Bond Count: 9
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 4
  • Topological Polar Surface Area: 41.6
  • Heavy Atom Count: 20
  • 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: 2
  • CACTVS Substructure Key Fingerprint: AAADceBzMAAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQAAAADAjhmAYyyIPABACIAiTSSACCAAAlAgAIiIEIbMgKJjLAtZmHMQhk0AHY6YeY2SOeCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==
6. Question & Answer
  • Tetracaine hydrochloride, also known as amethocaine hydrochloride, is a local anesthetic used to numb the eyes, nose, or throat.It may also be used before starting an intravenous to decrease pain from the procedure.Typically it is applied as a liquid to the area. Tetracaine hydrochloride was patent...
  • Tetracaine hydrochloride is a sterile aqueous topical anesthetic ophthalmic solution. The molecular formula is C15H24N2O2•HCl. and the molecular weight is 300.82. The melting point is 147-150 ℃. The active ingredient is represented by the chemical structure: Tetracaine hydrochloride is a loca...
8. Realated Product Infomation