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61135-33-9 structure

Iupac Name:5-ethynyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CAS No.:61135-33-9
EINECS(EC#): 229-790-7
Molecular Weight:252.226
Molecular Formula:C18H21CLO3 (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1S/C11H12N2O5/c1-2-6-4-13(11(17)12-10(6)16)9-3-7(15)8(5-14)18-9/h1,4,7-9,14-15H,3,5H2,(H,12,16,17)/t7-,8+,9+/m0/s1
InChkey
CDEURGJCGCHYFH-DJLDLDEBSA-N
Canonical Smiles
C#CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)O
Properties
Appearance
White Solid.
Boiling Point
562.1°Cat760mmHg
Refractive Index
1.644
Flash Point
205.8°C
Solubility
IN H2O (50 mg/ml).
Other physical and chemical properties
Solid
Storage temp
−20°C
Safety and Handling
Safety

Safety Information of Leupeptin (103476-89-7):
Hazard Codes: Xn
Risk Statements: 20/21/22
20/21/22: Harmful by inhalation, in contact with skin and if swallowed
Safety Statements: 36/37
36/37: Wear suitable protective clothing and gloves

Toxicity
1.    

scu-mus LD50:865 mg/kg

    85ERAY    Antibiotics: Origin, Nature, and Properties. 1 (1978),570.
2.    

ivn-mus LD50:154 mg/kg

    85ERAY    Antibiotics: Origin, Nature, and Properties. 1 (1978),570.
Specification

  Leupeptin (103476-89-7) is odorless white to off-white powder, soluble in Water , Methanol , Ethanol , Butanol , Dimethyl sulfoxide , insoluble in Ethyl acetate , Acetone , Chloroform , Hexane , etc. Leupeptin (103476-89-7) is also known as N-acetyl-L-leucyl-L-leucyl-L-argininal ; Leupeptin hemisulfate salt . It is a protease inhibitor which inhibits serine proteinases, plasmin, porcine, and cysteine proteinases. It does not inhibit α-chymotrypsin or thrombin. It decompounds to yield Carbon monoxide , oxides of Nitrogen , oxides of Sulfur , Carbon dioxide . It is often used during in vitro experiments when a specific enzymatic reaction is being studied. When cells are lysed, proteases are released. These proteases, if freely present in the lysate, would destroy any products from the reaction being studied, and make the experiment uninterpretable. The suggested concentration is 1-10 µM (0.5-1 µg/ml).

Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 61135-33-9 EC: 229-790-7 ·ECHA C&L Inventory for CAS: CAS: 61135-33-9 EC: 229-790-7
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Germ cell mutagenicity, Category 1B

Reproductive toxicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H340 May cause genetic defects

H361 Suspected of damaging fertility or the unborn child

Precautionary statement(s)
Prevention

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P308+P313 IF exposed or concerned: 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

Computational chemical data
  • Molecular Weight:252.226g/mol
  • Molecular Formula:C18H21CLO3
  • Compound Is Canonicalized:True
  • XLogP3-AA:_1.3
  • Exact Mass:252.075
  • Monoisotopic Mass:252.075
  • Complexity:463
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:99.1A^2
  • Heavy Atom Count:18
  • Defined Atom Stereocenter Count:3
  • 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: AAADccBzOAAAAAAAAAAAAAAAAAAAASAAAAAgAAAAAAAAAAAAAAAAHgAQCAAADBThgAYBAAPABgDI GgFWUAiAAAAAAAAAAAEIAECBEAIAgAAOQAAPByIDAMCwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
 
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