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Home> Encyclopedia >   /  Food Additives  /  Hormones and synthetic substitutes  /  Pharmaceutical Intermediates  /  Pharmaceutical  /  Organic Intermediate
T6850130 structure
T6850130 structure

T6850130

Iupac Name:[(1S,2S,3S,5R,11R,12S,15R,16S)-15-acetyl-9-chloro-2,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dienyl] acetate
CAS No.:427-51-0
Molecular Weight:416.93766
1. Names and Identifiers
1.1 Name
T6850130
1.2 Synonyms

5-chloro-6-[(1-methyl-1h-imidazol-2-yl)sulfanyl]-n-(4h-1,2,4-triazol-3-yl)pyridine-3-carboxamide MCULE-2490306859 MOLPORT-009-588-185 Z998864162 ZINC58341427

1.3 CAS No.
427-51-0
1.4 CID
9880
1.5 Molecular Formula
C14H17F3N2O4 (isomer)
1.6 Inchi
InChI=1S/C24H29ClO4/c1-12(26)24(29-13(2)27)8-6-16-14-10-20(25)19-11-21(28)15-9-18(15)23(19,4)17(14)5-7-22(16,24)3/h10-11,14-18H,5-9H2,1-4H3/t14-,15+,16-,17-,18-,22-,23-,24-/m0/s1
1.7 InChkey
UWFYSQMTEOIJJG-FDTZYFLXSA-N
1.8 Canonical Smiles
CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(=O)C5CC5C34C)Cl)C)OC(=O)C
1.9 Isomers Smiles
CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=C(C4=CC(=O)[C@@H]5C[C@@H]5[C@]34C)Cl)C)OC(=O)C
2. Properties
3.1 Melting point
200-201oC
3.1 Refractive index
1.582
3.1 Vapour pressure
3.78E-11mmHg at 25°C
3.1 Precise Quality
416.17500
3.1 PSA
60.44000
3.1 logP
4.60760
3. Safety and Handling
4.1 Symbol
GHS07, GHS08
4.1 Signal Word
Warning
4.1 Risk Statements
R20/21/22;R40
4.1 Safety Statements
S26;S36
4.1 Hazard Declaration
H312 + H332-H351
4.1 RIDADR
NONH for all modes of transport
4.1 Caution Statement
P261-P280
4.1 WGK Germany
3
4.1 RTECS
GZ2230000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Dermal, Category 4

Acute toxicity - Inhalation, Category 4

Carcinogenicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H312 Harmful in contact with skin

H332 Harmful if inhaled

H351 Suspected of causing cancer

Precautionary statement(s)
Prevention

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

Response

P302+P352 IF ON SKIN: Wash with plenty of water/...

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

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

P362+P364 Take off contaminated clothing and wash it before reuse.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

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

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:416.93766g/mol
  • Molecular Formula:C14H17F3N2O4
  • Compound Is Canonicalized:True
  • XLogP3-AA:3.6
  • Exact Mass:416.1754371
  • Monoisotopic Mass:416.1754371
  • Complexity:903
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:60.4
  • Heavy Atom Count:29
  • 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
6. Question & Answer
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