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Home> Hot Product Listed T   > T6659696
6113-61-7 structure

T6659696

Iupac Name:(2S)-2-formamido-4-methylpentanoic acid
CAS No.:6113-61-7
Molecular Weight:159.185
Molecular Formula:C18H18FN3O2S (isomer)
Names and Identifiers
Synonyms

MCULE-1089413627 MOLPORT-009-073-055 n-[3-(3,5-dimethyl-1h-pyrazol-1-yl)phenyl]-4-(piperidine-1-carbonyl)piperazine-1-carboxamide Z595495398 ZINC48333254

Inchi
InChI=1S/C7H13NO3/c1-5(2)3-6(7(10)11)8-4-9/h4-6H,3H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1
InChkey
HFBHOAHFRNLZGN-LURJTMIESA-N
Canonical Smiles
CC(C)CC(C(=O)O)NC=O
Properties
Melting Point
142 °C
Refractive Index
-39.5 ° (C=1, H2O)
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:159.185g/mol
  • Molecular Formula:C18H18FN3O2S
  • Compound Is Canonicalized:True
  • Exact Mass:159.09
  • Monoisotopic Mass:159.09
  • Complexity:145
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:66.4A^2
  • Heavy Atom Count:11
  • Defined Atom Stereocenter Count:1
  • 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: AAADccBiMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAADSjBgAYCCALAAgAI AACQmAAAAAAAAAAAAIGIAAACABIAgCAEQAAEFgAQAACIAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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Recommended Suppliers
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  • Fax:86-571-88938652
  • Tel:+86-0592-5567629
  • Fax:+86-0592-5567629
  • Tel:86-571-86960370
  • Fax:86-571-86940780
  • Tel:86-188-74586545
  • Fax:86-27-83214668
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  • Fax:86-25-68661248
  • Tel:86-0519-85720006 85720008
  • Fax:0519-85720007
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