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Home> Encyclopedia >   /  Dermatological agents  /  Pharmaceutical Intermediates  /  Pharmaceutical  /  Hormones and synthetic substitutes  /  Pharmaceuticals and Biochemicals
T6851372 structure
T6851372 structure

T6851372

Iupac Name:[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate
CAS No.:2152-44-5
Molecular Weight:476.585
1. Names and Identifiers
1.1 Name
T6851372
1.2 Synonyms

2-[(4-amino-6-methylpyrimidin-2-yl)sulfanyl]-n-[2-(difluoromethoxy)phenyl]propanamide MCULE-1127850924 MOLPORT-009-389-133 Z113169684

1.3 CAS No.
2152-44-5
1.4 CID
16533
1.5 Molecular Formula
C20H20ClN3O3S (isomer)
1.6 Inchi
InChI=1S/C27H37FO6/c1-5-6-7-23(33)34-27(22(32)15-29)16(2)12-20-19-9-8-17-13-18(30)10-11-24(17,3)26(19,28)21(31)14-25(20,27)4/h10-11,13,16,19-21,29,31H,5-9,12,14-15H2,1-4H3/t16-,19-,20-,21-,24-,25-,26-,27-/m0/s1
1.7 InChkey
SNHRLVCMMWUAJD-SUYDQAKGSA-N
1.8 Canonical Smiles
CCCCC(=O)OC1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)F)O)C)C)C(=O)CO
1.9 Isomers Smiles
CCCCC(=O)O[C@@]1([C@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)C)C(=O)CO
2. Properties
3.1 Melting point
183-184 °C
3.1 Refractive index
1.56
3.1 Vapour pressure
7.72E-17mmHg at 25°C
3.1 Precise Quality
476.25700
3.1 PSA
100.90000
3.1 logP
3.63680
3. Safety and Handling
4.1 Risk Statements
R48
4.1 Safety Statements
S22;S24/25
4.1 Packing Group
I
4.1 Hazard Class
4.3
4.1 RIDADR
UN 2811 6.1/PG 3
4.1 WGK Germany
2
4.1 RTECS
TU3835000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Specific target organ toxicity \u2013 repeated exposure, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H373 May cause damage to organs through prolonged or repeated exposure

Precautionary statement(s)
Prevention

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

Response

P314 Get medical advice/attention if you feel unwell.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:476.585g/mol
  • Molecular Formula:C20H20ClN3O3S
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:476.25741706
  • Monoisotopic Mass:476.25741706
  • Complexity:957
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:7
  • Topological Polar Surface Area:101
  • Heavy Atom Count:34
  • 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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