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

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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

View all

5. Computational chemical data

Molecular Weight: 712.722g/mol
Molecular Formula: C_₃H_₅DN_₄O_₂
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

80987-61-7 Acetic acid,[[5-(1,3-benzodioxol-5-yl)-4-methyl-4H-1,2,4-triazol-3-yl]thio]-

80987-62-8 Acetic acid,[[5-(1,3-benzodioxol-5-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]thio]-

325996-50-7 2-[[4-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-5-propyl-1,2,4-triazol-3-yl]thio]acetic acid

86808-79-9 Acetic acid, [[3-(1,3-benzodioxol-5-yl)propyl]thio]-

919799-09-0 Acetic acid,2-[[2-[[[1,3-benzodioxol-5-yl(cyclopentylmethyl)amino]carbonyl]amino]-5-thiazolyl]thio]-

1051052-87-9 2-[3-[[2-[[(1,3-benzodioxol-5-ylamino)-oxomethyl]amino]-2-oxoethyl]thio]-5-(4-methylphenyl)-1,2,4-triazol-4-yl]acetic acid

610281-88-4 2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]thio]acetic acid ethyl ester

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