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Home> Hot Product Listed B   > BOC-7-CHLORO-DL-TRYPTOPHAN
346599-65-3 structure

BOC-7-CHLORO-DL-TRYPTOPHAN

Iupac Name:5-[[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-2-carboxamide;hydrochloride
CAS No.:346599-65-3
Molecular Weight:562.427g/mol
Molecular Formula:C8H12BNO3 (isomer)
Names and Identifiers
Synonyms

2-((tert-butoxycarbonyl)amino)-3-(7-chloro-1h-indol-3-yl)propanoic acid AK478555 AKOS027425277

Inchi
InChI=1S/C25H25ClFN7O3.ClH/c1-14-10-20(25(36)28-4-5-34-6-8-37-9-7-34)32-19(14)12-16-21-22(29-13-30-23(21)33-24(16)35)31-15-2-3-18(27)17(26)11-15;/h2-3,10-13,32H,4-9H2,1H3,(H,28,36)(H2,29,30,31,33,35);1H
InChkey
CLVDFRRQUCVMJY-UHFFFAOYSA-N
Canonical Smiles
CC1=C(NC(=C1)C(=O)NCCN2CCOCC2)C=C3C4=C(NC3=O)N=CN=C4NC5=CC(=C(C=C5)F)Cl.Cl
Properties
Boiling Point
198 DEG C AT 760 MM HG
Computational chemical data
  • Molecular Weight:562.427g/molg/mol
  • Molecular Formula:C8H12BNO3
  • Compound Is Canonicalized:True
  • Exact Mass:561.146
  • Monoisotopic Mass:561.146
  • Complexity:860
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:5
  • Hydrogen Bond Acceptor Count:8
  • Topological Polar Surface Area:124A^2
  • Heavy Atom Count:38
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:1
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
  • CACTVS Substructure Key Fingerprint: AAADceB7sQAGAAAAAAAAAAAAAAAAAWLAAAA8WIAAAAAAAFgB8AAAHwIQAAAADArhni438JfJlACo AydzdACCgCk3B6AJ2aG4ZtiKaPLB3/GXJQholwLYyaccCQAeAAAAAAIAAAAAAAAABAAAAAAAAAAA AA==
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