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Acetic acid,2-[[4-amino-5-(1,3-benzodioxol-5-yl)-4H-1,2,4-triazol-3-yl]thio]- structure
Acetic acid,2-[[4-amino-5-(1,3-benzodioxol-5-yl)-4H-1,2,4-triazol-3-yl]thio]- structure

Acetic acid,2-[[4-amino-5-(1,3-benzodioxol-5-yl)-4H-1,2,4-triazol-3-yl]thio]-

Iupac Name:(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol;sulfuric acid
CAS No.: 1405-10-3
Molecular Weight:712.722
Modify Date.: 2022-03-16 09:39
1. Names and Identifiers
1.1 Name
Acetic acid,2-[[4-amino-5-(1,3-benzodioxol-5-yl)-4H-1,2,4-triazol-3-yl]thio]-
1.2 Synonyms

acetic acid, ((4-amino-5-(1,3-benzodioxol-5-yl)-4h-1,2,4-triazol-3-yl)thio)- Aceticacid, [[4-amino-5-(1,3-benzodioxol-5-yl)-4H-1,2,4-triazol-3-yl]thio]- (9CI)

1.3 CAS No.
1405-10-3
1.4 CID
197162
1.5 Molecular Formula
C3H5DN4O2 (isomer)
1.6 Inchi
InChI=1S/C23H46N6O13.H2O4S/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22;1-5(2,3)4/h5-23,30-36H,1-4,24-29H2;(H2,1,2,3,4)/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+;/m1./s1
1.7 InChkey
OIXVKQDWLFHVGR-WQDIDPJDSA-N
1.8 Canonical Smiles
C1C(C(C(C(C1N)OC2C(C(C(C(O2)CN)O)O)N)OC3C(C(C(O3)CO)OC4C(C(C(C(O4)CN)O)O)N)O)O)N.OS(=O)(=O)O
1.9 Isomers Smiles
C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)CN)O)O)N)O)O)N.OS(=O)(=O)O
2. Properties
3.1 Density
1.47
3.1 Melting point
>187°C (dec.)
3.1 Refractive index
56 ° (C=10, H2O)
3.1 Vapour pressure
0mmHg at 25°C
3.1 Precise Quality
712.28000
3.1 PSA
436.09000
3.1 logP
-4.26550
3. Safety and Handling
4.1 Symbol
GHS08;
4.1 Signal Word
DANGER
4.1 Risk Statements
R42/43
4.1 Safety Statements
23-36/37-45-22-36-24/25
4.1 Hazard Declaration
H317; H334
4.1 RIDADR
NONH for all modes of transport
4.1 Caution Statement
P261-P280-P342 + P311
4.1 WGK Germany
3
4.1 RTECS
QP4375000
4. 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

Warning

Hazard statement(s)

H317 May cause an allergic skin reaction

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight: 712.722g/mol
  • Molecular Formula: C3H5DN4O2
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 712.27966526
  • Monoisotopic Mass: 712.27966526
  • Complexity: 953
  • Rotatable Bond Count: 9
  • Hydrogen Bond Donor Count: 15
  • Hydrogen Bond Acceptor Count: 23
  • Topological Polar Surface Area: 436
  • Heavy Atom Count: 47
  • Defined Atom Stereocenter Count: 19
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 2
  • CACTVS Substructure Key Fingerprint: AAADcfB7vgBAAAAAAAAAAAAAAAAAASAAAAA0SIAAAAAAAAAAAAAAHgAQCAAACDzxgAcACABABoAAAAAAADAAAAAAAAAAAIAAAAATEAIAwAAjQAAHEAAHAAHwcA0AAAAAAAAAAAAAgAAUCACgAAAAAAAAAA==
7. Realated Product Infomation