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Home> Hot Product Listed Z   > ZINC37118344
78142-87-7 structure

ZINC37118344

CAS No.:78142-87-7
Molecular Weight:406.439
Molecular Formula:C13H14N2O2S3 (isomer)
Names and Identifiers
Synonyms

AKOS009591338 n-(cyclopropylmethyl)-3-iodoaniline

Inchi
InChI=1S/C19H26N4O6/c1-9-13(21-5-4-6-24)16(26)12-10(8-29-18(20)27)19(28-3)17-11(22(17)2)7-23(19)14(12)15(9)25/h10-11,17,21,24H,4-8H2,1-3H3,(H2,20,27)/t10-,11+,17+,19-,22?/m0/s1
InChkey
MBNUEDJNTXWGMP-MHBRSWMOSA-N
Canonical Smiles
CC1=C(C(=O)C2=C(C1=O)N3CC4C(C3(C2COC(=O)N)OC)N4C)NCCCO
Isomers Smiles
CC1=C(C(=O)C2=C(C1=O)N3C[C@@H]4[C@H]([C@]3([C@H]2COC(=O)N)OC)N4C)NCCCO
Properties
Refractive Index
1.646
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Computational chemical data
  • Molecular Weight:406.439g/mol
  • Molecular Formula:C13H14N2O2S3
  • Compound Is Canonicalized:True
  • XLogP3-AA:0.5
  • Exact Mass:406.185
  • Monoisotopic Mass:406.185
  • Complexity:852
  • Rotatable Bond Count:8
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:9
  • Heavy Atom Count:29
  • Defined Atom Stereocenter Count:4
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
 
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