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Home> Hot Product Listed 5   > 5-thioureido-pentanoic acid
9004-65-3 structure

5-thioureido-pentanoic acid

CAS No.:9004-65-3
Molecular Weight:748.8074
Molecular Formula:C13H15N5O3 (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1/C36H70O19.C20H38O11/c1-19(37)9-45-17-27-29(47-11-21(3)39)31(48-12-22(4)40)34(51-15-25(7)43)36(54-27)55-30-28(18-46-10-20(2)38)53-35(52-16-26(8)44)33(50-14-24(6)42)32(30)49-13-23(5)41;1-21-9-11-13(23-3)15(24-4)18(27-7)20(30-11)31-14-12(10-22-2)29-19(28-8)17(26-6)16(14)25-5/h19-44H,9-18H2,1-8H3;11-20H,9-10H2,1-8H3/t19?,20?,21?,22?,23?,24?,25?,26?,27-,28-,29-,30-,31+,32+,33-,34-,35-,36+;11-,12-,13-,14-,15+,16+,17-,18-,19-,20+/m11/s1
Canonical Smiles
CC(COCC1C(C(C(C(O1)OC)OCC(C)O)OCC(C)O)OC2C(C(C(C(O2)COC)OC3C(C(C(C(O3)CO)OC)O)O)OC)OC)O
Properties
Melting Point
1.39
Safety and Handling
Safety Statements
S24/25
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 9004-65-3 EC: 5-thioureido-pentanoic acid ·ECHA C&L Inventory for CAS: CAS: 9004-65-3 EC: 5-thioureido-pentanoic acid
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:748.8074g/mol
  • Molecular Formula:C13H15N5O3
  • Exact Mass:748.37288
  • Monoisotopic Mass:748.37288
  • Complexity:952
  • Rotatable Bond Count:21
  • Hydrogen Bond Donor Count:6
  • Hydrogen Bond Acceptor Count:19
  • Topological Polar Surface Area:241
  • Heavy Atom Count:51
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:18
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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