5-PYRIMIDINEACETIC ACID, 4-CHLORO-2-(METHYLTHIO)-, ETHYL ESTER CAS#: 61727-34-2; 凯望编码 (ChemWhat Code): 928519

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

英文名5-PYRIMIDINEACETIC ACID, 4-CHLORO-2-(METHYLTHIO)-, ETHYL ESTER
IUPAC Nameethyl 2-(4-chloro-2-methylsulfanylpyrimidin-5-yl)acetate
分子结构Structure of 5-PYRIMIDINEACETIC ACID, 4-CHLORO-2-(METHYLTHIO)-, ETHYL ESTER CAS# 61727-34-2
CAS编号 61727-34-2
EINECS NumberNo data available
MDL NumberMFCD11977460
Beilstein Registry NumberNo data available
别名ethyl 2-(4-chloro-2-(methylthio)pyrimidin-5-yl)acetate
分子式C9H11ClN2O2S
分子量246.714
InChIInChI=1S/C9H11ClN2O2S/c1-3-14-7(13)4-6-5-11-9(15-2)12-8(6)10/h5H,3-4H2,1-2H3
InChI KeyNJCDAOMVXVONIU-UHFFFAOYSA-N
Canonical SMILESCCOC(=O)Cc1cnc(nc1Cl)SC
Patent Information
No data available

Physical Data

AppearanceOrange to brown to dark red powder
SolubilityNo data available
Flash PointNo data available
Refractive indexNo data available
SensitivityNo data available
Melting Point, °C Solvent (Melting Point)
38 – 39aq. ethanol
Boiling Point, °CPressure (Boiling Point), Torr
148 – 1491

Spectra

Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Frequency (NMR Spectroscopy), MHzOriginal Text (NMR Spectroscopy)Comment (NMR Spectroscopy)
1Hchloroform-d14001HNMR (400 MHz, CDCl3) δ: 8.32 (s, 1 H), 4.13 (q, J- 5.7 Hz, 2 H), 3.62 (s, 2 H), 2.52 (s, 3 H), 1.21 (t, J= 5.7, 3 H).Signals given
Description (Mass Spectrometry)
spectrum
Spectrum

Route of Synthesis (ROS)

Route of Synthesis (ROS) of 5-PYRIMIDINEACETIC ACID, 4-CHLORO-2-(METHYLTHIO)-, ETHYL ESTER CAS# 61727-34-2
Route of Synthesis (ROS) of 5-PYRIMIDINEACETIC ACID, 4-CHLORO-2-(METHYLTHIO)-, ETHYL ESTER CAS# 61727-34-2
ConditionsYield
With ammonia In ethanol at 60 – 70℃; under 11251.1 – 12001.2 Torr; for 48h; Autoclave;82%

Safety and Hazards

Pictogram(s)corrosionexclamation-mark
SignalDanger
GHS Hazard StatementsH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Information may vary between notifications depending on impurities, additives, and other factors.
Precautionary Statement CodesP261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501
(The corresponding statement to each P-code can be found at the GHS Classification page.)

Other Data

TransportationNONH for all modes of transport
Under the room temperature and away from light
HS Code290621
StorageUnder the room temperature and away from light
Shelf Life2 years
Market PriceUSD
Druglikeness
Lipinski rules component
分子量246.718
logP1.442
HBA4
HBD0
Matching Lipinski Rules4
Veber rules component
Polar Surface Area (PSA)77.38
Rotatable Bond (RotB)5
Matching Veber Rules2
Use Pattern
5-PYRIMIDINEACETIC ACID, 4-CHLORO-2-(METHYLTHIO)-, ETHYL ESTER CAS#: 61727-34-2 used as basic raw materials; organic synthesis intermediates.

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