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Home> Hot Product Listed T   > T6566761
878709-00-3 structure

T6566761

Iupac Name:2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]acetic acid
CAS No.:878709-00-3
Molecular Weight:277.342
Molecular Formula:C13H21N (isomer)
Names and Identifiers
Synonyms

2-(4-methylpiperazin-1-yl)-n-[2-(sec-butyl)pyrazol-3-yl]propanamide MCULE-1311039272 MOLPORT-009-522-373 n-[1-(butan-2-yl)-1h-pyrazol-5-yl]-2-(4-methylpiperazin-1-yl)propanamide Z104567954

Inchi
InChI=1S/C13H15N3O2S/c1-7-15-12(14-6-10(17)18)11-8-4-2-3-5-9(8)19-13(11)16-7/h2-6H2,1H3,(H,17,18)(H,14,15,16)
InChkey
SCFBRDZXXMMWMT-UHFFFAOYSA-N
Canonical Smiles
CC1=NC(=C2C3=C(CCCC3)SC2=N1)NCC(=O)O
Computational chemical data
  • Molecular Weight:277.342g/mol
  • Molecular Formula:C13H21N
  • Compound Is Canonicalized:True
  • Exact Mass:277.088
  • Monoisotopic Mass:277.088
  • Complexity:355
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:103A^2
  • Heavy Atom Count:19
  • Defined Atom Stereocenter Count:0
  • 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: AAADccBzMABAAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAFgB+AAAHgQQCAAADADB2wQDudbIEgis AgLwbACD0KlhCLgBmLC4RJiKKCLg2PGEBAxogAL4yCcQgMAOgAAAAAAAAAAAAAAAAAgAAAAAAAAA AA==
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