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Home> Encyclopedia >   /  Antibiotic and antimicrobial agents  /  Pharmaceutical  /  Pharmaceutical Intermediates  /  Organic Intermediate  /  Pharmaceuticals and Biochemicals
ZINC48615873 structure
ZINC48615873 structure

ZINC48615873

Iupac Name:[6-[2-chloro-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] dihydrogen phosphate
CAS No.:24729-96-2
Molecular Weight:504.96
1. Names and Identifiers
1.1 Name
ZINC48615873
1.2 Synonyms

2-[4-(2-hydroxyethyl)piperazin-1-yl]-n-(3-phenylpropyl)acetamide MCULE-3352507998 MOLPORT-020-104-114 Z46214989

1.3 CAS No.
24729-96-2
1.4 CID
443385
1.5 Molecular Formula
C26H22O2 (isomer)
1.6 Inchi
InChI=1S/C18H34ClN2O8PS/c1-5-6-10-7-11(21(3)8-10)17(24)20-12(9(2)19)15-13(22)14(23)16(18(28-15)31-4)29-30(25,26)27/h9-16,18,22-23H,5-8H2,1-4H3,(H,20,24)(H2,25,26,27)/t9-,10+,11-,12+,13+,14-,15+,16+,18+/m0/s1
1.7 InChkey
UFUVLHLTWXBHGZ-MGZQPHGTSA-N
1.8 Canonical Smiles
CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)OP(=O)(O)O)O)O)C(C)Cl
1.9 Isomers Smiles
CCC[C@@H]1C[C@H](N(C1)C)C(=O)N[C@@H]([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)OP(=O)(O)O)O)O)[C@H](C)Cl
2. Properties
3.1 Melting point
114 °C
3.1 Refractive index
122 ° (C=1, H2O)
3.1 Precise Quality
504.14600
3.1 PSA
183.90000
3.1 logP
0.83530
3. Safety and Handling
4.1 Risk Statements
R22
4.1 Safety Statements
36-26
4.1 WGK Germany
3
4.1 RTECS
GF2625000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

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:504.96g/mol
  • Molecular Formula:C26H22O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:504.1462019
  • Monoisotopic Mass:504.1462019
  • Complexity:658
  • Rotatable Bond Count:9
  • Hydrogen Bond Donor Count:5
  • Hydrogen Bond Acceptor Count:10
  • Topological Polar Surface Area:174
  • Heavy Atom Count:31
  • Defined Atom Stereocenter Count:9
  • 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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