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Home> Encyclopedia >   /  Pharmaceutical Intermediates  /  Pharmaceutical  /  Hormones and synthetic substitutes  /  Others  /  Organic Intermediate
β-D-Glucopyranuronic acid, 1-[3'-[[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]amino][1,1'-biphenyl]-3-carboxylate] structure
β-D-Glucopyranuronic acid, 1-[3'-[[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]amino][1,1'-biphenyl]-3-carboxylate] structure

β-D-Glucopyranuronic acid, 1-[3'-[[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]amino][1,1'-biphenyl]-3-carboxylate]

Iupac Name:(8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CAS No.:53-16-7
Molecular Weight:270.36600
1. Names and Identifiers
1.1 Name
β-D-Glucopyranuronic acid, 1-[3'-[[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]amino][1,1'-biphenyl]-3-carboxylate]
1.2 CAS No.
53-16-7
1.3 CID
5870
1.4 Inchi
InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
1.5 InChkey
DNXHEGUUPJUMQT-CBZIJGRNSA-N
1.6 Canonical Smiles
CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)O
1.7 Isomers Smiles
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)O
2. 3D Conformer
3. Properties
3.1 Melting Point
258-260°C(lit.)
3.2 Refractive Index
165 ° (C=1, Dioxane)
3.3 Alpha
158 o (C=1, DIOXANE)
4. Safety and Handling
4.1 Risk Statements
R45; R60; R61
4.2 Safety Statements
S53-S45
4.3 PackingGroup
I; II; III
5. 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

6. Computational chemical data
  • Molecular Weight:270.36600g/mol
  • Molecular Formula:
  • Compound Is Canonicalized:True
  • XLogP3-AA:3.1
  • Exact Mass:270.162
  • Monoisotopic Mass:270.162
  • Complexity:418
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:37.3A^2
  • Heavy Atom Count:20
  • Defined Atom Stereocenter Count:4
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAGgAACAAADwSAmAAyBoAAAgCI AqBSAAACAAAgIAAIiAEGCIgIJjKCERKAcAAkwBEImAeIyPCPoAABAAAQAADAAAYAACAAAAAACAAA AA==
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