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
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80987-61-7
Acetic acid,[[5-(1,3-benzodioxol-5-yl)-4-methyl-4H-1,2,4-triazol-3-yl]thio]-
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86808-79-9
Acetic acid, [[3-(1,3-benzodioxol-5-yl)propyl]thio]-
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919799-09-0
Acetic acid,2-[[2-[[[1,3-benzodioxol-5-yl(cyclopentylmethyl)amino]carbonyl]amino]-5-thiazolyl]thio]-
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2-[3-[[2-[[(1,3-benzodioxol-5-ylamino)-oxomethyl]amino]-2-oxoethyl]thio]-5-(4-methylphenyl)-1,2,4-triazol-4-yl]acetic acid
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610281-88-4
2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]thio]acetic acid ethyl ester