METHYL 3-(2-CHLORO-4-FLUOROPHENOXY)-N-(6-METHOXYPYRIDIN-3-YL)AZETIDINE-1-CARBIMIDOTHIOATE(WXG02465) structure

3D Mol Similar

METHYL 3-(2-CHLORO-4-FLUOROPHENOXY)-N-(6-METHOXYPYRIDIN-3-YL)AZETIDINE-1-CARBIMIDOTHIOATE(WXG02465)

Iupac Name：methyl pyridine-3-carboxylate

CAS No.: 93-60-7

Molecular Weight：137.13598

Modify Date.: 2022-03-08 17:42

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1. Names and Identifiers

1.1 Name: METHYL 3-(2-CHLORO-4-FLUOROPHENOXY)-N-(6-METHOXYPYRIDIN-3-YL)AZETIDINE-1-CARBIMIDOTHIOATE(WXG02465)
1.2 Synonyms: 1-Azetidinecarboximidothioic acid, 3-(2-chloro-4-fluorophenoxy)-N-(6-methoxy-3-pyridinyl)-, methyl ester Methyl 3-(2-chloro-4-fluorophenoxy)-N-(6-methoxy-3-pyridinyl)-1-azetidinecarbimidothioate MFCD30489533

1.3 CAS No.: 93-60-7

1.4 CID: 7151

1.5 Molecular Formula: C₁₁H₁₁N₃O₂ (isomer)

1.6 Inchi: InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3

1.7 InChkey: YNBADRVTZLEFNH-UHFFFAOYSA-N

1.8 Canonical Smiles: COC(=O)C1=CN=CC=C1

1.9 Isomers Smiles: COC(=O)C1=CN=CC=C1

2. Properties

3.1 Density: 1.29±0.1 g/cm3(Predicted)

3.1 Melting point: 38-43℃

3.1 Refractive index: 1.5323 (estimate)

3.1 Vapour pressure: 0.4 hPa (25 °C)

3.1 Precise Quality: 137.04800

3.1 PSA: 39.19000

3.1 logP: 0.86820

3.1 pKa: 6.12±0.40(Predicted)

3. Safety and Handling

4.1 Symbol: GHS07

4.1 Signal Word: Warning

4.1 Risk Statements: R36/38

4.1 Safety Statements: S26;S37/39

4.1 Hazard Declaration: H315-H319-H335

4.1 RIDADR: NONH for all modes of transport

4.1 Caution Statement: P305 + P351 + P338

4.1 WGK Germany: 3

4.1 RTECS: QT1925000

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H315 Causes skin irritation H319 Causes serious eye irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection.
Response	P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation 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	none
Disposal	none

2.3 Other hazards which do not result in classification

none

View all

5. Computational chemical data

Molecular Weight: 137.13598g/mol
Molecular Formula: C_₁₁H_₁₁N_₃O_₂
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 137.047678466
Monoisotopic Mass: 137.047678466
Complexity: 125
Rotatable Bond Count: 2
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 3
Topological Polar Surface Area: 39.2
Heavy Atom Count: 10
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: AAADcYBiMAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHgAAAAAADADBmgY+iJIIFACoAjD3TACCgCA1AiAI2CE4bNgIJvrAtZmEMYhmwAHI6caYEQIMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

7. Realated Product Infomation

91029-29-7 METHYL 3-(2-CHLORO-4-FLUOROPHENOXY)-N-(6-METHOXYPYRIDIN-3-YL)AZETIDINE-1-CARBIMIDOTHIOATE(WXG02465)

900512-30-3 3-(2-chloro-4-fluorophenoxy)-N-(6-methoxypyridin-3-yl)azetidine-1-carbothioamide(WXG02464)

1332301-43-5 3-[(2-chloro-4-fluorophenoxy)methyl]azetidine

1864587-95-0 3-[(3-chloro-4-fluorophenoxy)methyl]azetidine

2155115-40-3 3-(3-Chloro-5-fluorophenoxy)azetidine

900572-38-5 3-(2-chloro-4-fluorophenoxy)azetidine

1236862-43-3 3-(2-chloro-5-fluorophenoxy)azetidine

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