T6743864

Iupac Name：(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

CAS No.：53-43-0

Molecular Weight：288.42400

Request For Quotation

1. Names and Identifiers

1.1 Name: T6743864
1.2 Synonyms: MCULE-7283703959 MOLPORT-009-059-275 n-(2-methoxypyridin-3-yl)-4-[(prop-2-en-1-yl)sulfamoyl]benzamide Z654751128 ZINC47553977

1.3 CAS No.: 53-43-0

1.4 CID: 5881

1.5 Molecular Formula: C₁₈H₁₁F₄N₃O (isomer)

1.6 Inchi: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1

1.7 InChkey: FMGSKLZLMKYGDP-USOAJAOKSA-N

1.8 Canonical Smiles: CC12CCC3C(C1CCC2=O)CC=C4C3(CCC(C4)O)C

1.9 Isomers Smiles: C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CC[C@@H](C4)O)C

2. Properties

3.1 Melting point: 146-151ºC

3.1 Refractive index: 1.56

3.1 Precise Quality: 288.20900

3.1 PSA: 37.30000

3.1 logP: 3.87920

3. Safety and Handling

4.1 Symbol: GHS02, GHS06, GHS08

4.1 Signal Word: Danger

4.1 Risk Statements: R36/37/38

4.1 Safety Statements: S24/25

4.1 Hazard Declaration: H225-H301 + H311 + H331-H370

4.1 RIDADR: UN1230 - class 3 - PG 2 - Methanol, solution

4.1 Caution Statement: P210-P260-P280-P301 + P310-P311

4.1 WGK Germany: 2

4.1 RTECS: BV8396000

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Reproductive toxicity, Category 1B

Reproductive toxicity, Additional category for effects on or via lactation

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H360 May damage fertility or the unborn child H362 May cause harm to breast-fed children H410 Very toxic to aquatic life with long lasting effects
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. P260 Do not breathe dust/fume/gas/mist/vapours/spray. P263 Avoid contact during pregnancy and while nursing. P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P273 Avoid release to the environment.
Response	P308+P313 IF exposed or concerned: Get medical advice/ attention. P391 Collect spillage.
Storage	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：288.42400g/mol
Molecular Formula：C_₁₈H_₁₁F_₄N_₃O
Compound Is Canonicalized：True
XLogP3-AA：
Exact Mass：288.208930132
Monoisotopic Mass：288.208930132
Complexity：508
Rotatable Bond Count：0
Hydrogen Bond Donor Count：1
Hydrogen Bond Acceptor Count：2
Topological Polar Surface Area：37.3
Heavy Atom Count：21
Defined Atom Stereocenter Count：6
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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