Products
  • Products
  • Buy offers
  • Encyclopedia
  • Msds lib
  • Synthesis
  • Reach Info
  • Suppliers
Home> Hot Product Listed C   > Carbamic acid, 2-cyclopenten-1-yl-, 1,1-dimethylethyl ester, (S)- (9CI)
52239-63-1 structure

Carbamic acid, 2-cyclopenten-1-yl-, 1,1-dimethylethyl ester, (S)- (9CI)

Iupac Name:2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine;2-hydroxybutanedioic acid
CAS No.:52239-63-1
Molecular Weight:667.789
Molecular Formula:C15H28N2O2 (isomer)
Names and Identifiers
Synonyms

(s)-tert-butyl cyclopent-2-en-1-ylcarbamate AK201132 AKOS027252419 Carbamic acid, 2-cyclopenten-1-yl-, 1,1-dimethylethyl ester, (S)- (9CI) SCHEMBL2630503 tert-butyl n-[(1s)-cyclopent-2-en-1-yl]carbamate ZINC38523428

Inchi
InChI=1S/C22H29N3S2.2C4H6O5/c1-3-26-18-9-10-22-20(17-18)25(19-7-4-5-8-21(19)27-22)12-6-11-24-15-13-23(2)14-16-24;2*5-2(4(8)9)1-3(6)7/h4-5,7-10,17H,3,6,11-16H2,1-2H3;2*2,5H,1H2,(H,6,7)(H,8,9)
InChkey
GTHHLZDYRHLACN-UHFFFAOYSA-N
Canonical Smiles
CCSC1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN4CCN(CC4)C.C(C(C(=O)O)O)C(=O)O.C(C(C(=O)O)O)C(=O)O
Properties
Melting Point
62-64 deg C
Flash Point
252.9°C
Computational chemical data
  • Molecular Weight:667.789g/mol
  • Molecular Formula:C15H28N2O2
  • Compound Is Canonicalized:True
  • Exact Mass:667.223
  • Monoisotopic Mass:667.223
  • Complexity:584
  • Rotatable Bond Count:12
  • Hydrogen Bond Donor Count:6
  • Hydrogen Bond Acceptor Count:15
  • Topological Polar Surface Area:250A^2
  • Heavy Atom Count:45
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:2
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:3
  • CACTVS Substructure Key Fingerprint: AAADcfB7PABgAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACxQAAAHgQACAAACBzl0AayyYMAAgiI ACTSSAKCAAAhChAIiB1IZIgJcHbg0ZGUYAxloADpyAdTAAAAAAgAACAAAQAAEAAAQAACAAAAAAAA AA==
Recommended Suppliers
 
<