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Home> Encyclopedia >   /  Pharmaceutical Intermediates  /  Hormones and synthetic substitutes  /  Pharmaceutical  /  Pharmaceuticals and Biochemicals  /  Organic Intermediate
T6743864 structure
T6743864 structure

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
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

5. Computational chemical data
  • Molecular Weight:288.42400g/mol
  • Molecular Formula:C18H11F4N3O
  • 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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