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Home> Encyclopedia >   /  Pharmaceutical Intermediates  /  Pharmaceutical  /  Hormones and synthetic substitutes  /  Organic Intermediate  /  Vitamins, Amino Acids and Coenzymes
MOLPORT-010-870-386 structure
MOLPORT-010-870-386 structure

MOLPORT-010-870-386

Iupac Name:[(8S,9R,10S,11S,13S,14S,16R,17R)-9-chloro-17-(2-chloroacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
CAS No.:83919-23-7
Molecular Weight:521.431
1. Names and Identifiers
1.1 Name
MOLPORT-010-870-386
1.2 Synonyms

2,7,9-trimethyl-3-[2-(6-methyl-2,3-dihydro-4h-1,4-benzoxazin-4-yl)-2-oxoethyl]pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4(3h)-one AKOS021824789 F3411-8248 MCULE-1326395032 methyl 6-methoxy-4-((3-(trifluoromethyl)benzyl)oxy)quinoline-2-carboxylate methyl 6-methoxy-4-{[3-(trifluoromethyl)phenyl]methoxy}quinoline-2-carboxylate ZINC65033248

1.3 CAS No.
83919-23-7
1.4 CID
441336
1.5 Molecular Formula
C11H6N6S (isomer)
1.6 Inchi
InChI=1S/C27H30Cl2O6/c1-15-11-19-18-7-6-16-12-17(30)8-9-24(16,2)26(18,29)21(31)13-25(19,3)27(15,22(32)14-28)35-23(33)20-5-4-10-34-20/h4-5,8-10,12,15,18-19,21,31H,6-7,11,13-14H2,1-3H3/t15-,18+,19+,21+,24+,25+,26+,27+/m1/s1
1.7 InChkey
WOFMFGQZHJDGCX-ZULDAHANSA-N
1.8 Canonical Smiles
CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CCl)OC(=O)C5=CC=CO5)C)O)Cl)C
1.9 Isomers Smiles
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CCl)OC(=O)C5=CC=CO5)C)O)Cl)C
2. Properties
3.1 Melting point
218-220oC
3.1 Refractive index
1.604
3.1 Precise Quality
614.14700
3.1 PSA
113.02000
3.1 logP
6.32690
3. Safety and Handling
4.1 RIDADR
NONH for all modes of transport
4.1 WGK Germany
1
4.1 RTECS
WW8223000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Reproductive toxicity, Category 1A

Specific target organ toxicity \u2013 single exposure, Category 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

H372 Causes damage to organs through prolonged or repeated exposure

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.

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

Response

P308+P313 IF exposed or concerned: Get medical advice/ attention.

P308+P311 IF exposed or concerned: Call a POISON CENTER/doctor/...

P321 Specific treatment (see ... on this label).

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:521.431g/mol
  • Molecular Formula:C11H6N6S
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:520.1419441
  • Monoisotopic Mass:520.1419441
  • Complexity:1020
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:93.8
  • Heavy Atom Count:35
  • Defined Atom Stereocenter Count:8
  • 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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