3D Mol Similar

STL160320

CAS No.：25322-68-3

Molecular Weight：62.06784

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1. Names and Identifiers

1.1 Name: STL160320
1.2 Synonyms: 3-(2-hydroxyethyl)-6,7-dimethoxy-1-[2-(piperidin-1-yl)ethyl]quinazoline-2,4(1h,3h)-dione 3-(2-hydroxyethyl)-6,7-dimethoxy-1-[2-(piperidin-1-yl)ethyl]quinazoline-2,4-dione AKOS005759728 BG00719804 MCULE-6892805144 MOLPORT-019-826-603 ZINC71280066

1.3 CAS No.: 25322-68-3

1.4 Molecular Formula: C₁₄H₁₅FN₄OS₂ (isomer)

1.5 Inchi: InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2

1.6 InChkey: LYCAIKOWRPUZTN-UHFFFAOYSA-N

1.7 Canonical Smiles: OCCO

1.8 Isomers Smiles: OCCO

2. Properties

3.1 Melting point: -65℃

3.1 Refractive index: 1.458-1.461

3.1 Vapour pressure: <0.01 mm Hg ( 20 °C)

3. Safety and Handling

4.1 Symbol: GHS06, GHS08, GHS09

4.1 Signal Word: Danger

4.1 Risk Statements: R36/38

4.1 Safety Statements: S24/25

4.1 Packing Group: Z01

4.1 Hazard Declaration: H302-H311-H373-H411

4.1 RIDADR: 200

4.1 Caution Statement: P273-P280-P301 + P312 + P330-P302 + P352 + P312-P391-P501

4.1 WGK Germany: 3

4.1 RTECS: TQ4110000

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area.
Response	P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.
Storage	P403+P233 Store in a well-ventilated place. Keep container tightly closed. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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5. Computational chemical data

Molecular Weight：62.06784g/mol
Molecular Formula：C_₁₄H_₁₅FN_₄OS_₂
XLogP3-AA：_1.4
Exact Mass：62.036779
Monoisotopic Mass：62.036779
Complexity：6
Rotatable Bond Count：1
Hydrogen Bond Donor Count：2
Hydrogen Bond Acceptor Count：2
Topological Polar Surface Area：40.5
Heavy Atom Count：4
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

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