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Ethyl [5-(1,3-dioxolan-2-YL)pyridin-2-YL]acetate structure
Ethyl [5-(1,3-dioxolan-2-YL)pyridin-2-YL]acetate structure

Ethyl [5-(1,3-dioxolan-2-YL)pyridin-2-YL]acetate

Iupac Name:1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
CAS No.:51481-61-9
Molecular Weight:252.33924
1. Names and Identifiers
1.1 Name
Ethyl [5-(1,3-dioxolan-2-YL)pyridin-2-YL]acetate
1.2 Synonyms

1260664-75-2 AB72893 ETHYL [5-(1,3-DIOXOLAN-2-YL)PYRIDIN-2-YL]ACETATE

1.3 CAS No.
51481-61-9
1.4 CID
2756
1.5 Molecular Formula
C8H6BRNO2 (isomer)
1.6 Inchi
InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)
1.7 InChkey
AQIXAKUUQRKLND-UHFFFAOYSA-N
1.8 Canonical Smiles
CC1=C(N=CN1)CSCCNC(=NC)NC#N
1.9 Isomers Smiles
CC1=C(N=CN1)CSCCNC(=NC)NC#N
2. 3D Conformer
3. Properties
3.1 Melting Point
139-144℃
3.2 Refractive Index
1.5700 (estimate)
4. Safety and Handling
4.1 Risk Statements
R60
4.2 Safety Statements
S26;S36/37/39;S45;S53
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Serious eye damage, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H318 Causes serious eye damage

Precautionary statement(s)
Prevention

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

Response

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

P310 Immediately call a POISON CENTER/doctor/\u2026

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:252.33924g/mol
  • Molecular Formula:C8H6BRNO2
  • XLogP3-AA:0.4
  • Exact Mass:252.115715
  • Monoisotopic Mass:252.115715
  • Complexity:296
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:114
  • Heavy Atom Count:17
  • 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
8. Question & Answer
  • What is cimetidine? Feb 18 2021
    What is cimetidine? Cimetidine is a stomach acid reducer that is used to treat and prevent certain types of stomach ulcer. Cimetidine is also used to treat gastroesophageal reflux disease (GERD), when stomach acid backs up into the esophagus and causes heartburn. Over-the-counter (nonprescription) ...
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