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Home> Encyclopedia >   /  Hormones and synthetic substitutes  /  Pharmaceutical Intermediates  /  Pharmaceutical  /  Other Chemicals  /  Organic Intermediate
3-[4-[2-(3S)-3-Piperidinylethyl]-1-piperazinyl]-1,2-benzisothiazole structure
3-[4-[2-(3S)-3-Piperidinylethyl]-1-piperazinyl]-1,2-benzisothiazole structure

3-[4-[2-(3S)-3-Piperidinylethyl]-1-piperazinyl]-1,2-benzisothiazole

Iupac Name:(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
CAS No.:50-27-1
Molecular Weight:288.387
1. Names and Identifiers
1.1 Name
3-[4-[2-(3S)-3-Piperidinylethyl]-1-piperazinyl]-1,2-benzisothiazole
1.2 Synonyms

1,2-Benzisothiazole 3-[4-[2-(3S)-3-piperidinylethyl]-1-piperazinyl]- 1,2-Benzisothiazole, 3-[4-[2-(3S)-3-piperidinylethyl]-1-piperazinyl]-

1.3 CAS No.
50-27-1
1.4 CID
5756
1.5 Molecular Formula
C26H24F2N8O (isomer)
1.6 Inchi
InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1
1.7 InChkey
PROQIPRRNZUXQM-ZXXIGWHRSA-N
1.8 Canonical Smiles
CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)O
1.9 Isomers Smiles
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)O
2. Properties
3.1 Melting point
280-282 °C(lit.)
3.1 Refractive index
1.624
3.1 Precise Quality
288.172546
3.1 PSA
60.69000
3.1 logP
2.58000
3. Safety and Handling
4.1 Symbol
GHS08
4.1 Signal Word
Danger
4.1 Risk Statements
R60
4.1 Safety Statements
53-22-36/37/39-45-36/37
4.1 Hazard Declaration
H351-H360
4.1 RIDADR
5kgs
4.1 Caution Statement
P201-P281-P308 + P313
4.1 WGK Germany
3
4.1 RTECS
KG8225000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Carcinogenicity, Category 2

Reproductive toxicity, Category 1A

Reproductive toxicity, Additional category for effects on or via lactation

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H351 Suspected of causing cancer

H360 May damage fertility or the unborn child

H362 May cause harm to breast-fed children

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.

Response

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:288.387g/mol
  • Molecular Formula:C26H24F2N8O
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:288.17254462
  • Monoisotopic Mass:288.17254462
  • Complexity:411
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:60.7
  • 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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