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ALLANTOIN BIOTIN structure
ALLANTOIN BIOTIN structure

ALLANTOIN BIOTIN

Iupac Name:5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,
4-d]imidazol-4-yl]pentanoic acid; (2,5-dioxoimidazolidin-4-yl)urea
CAS No.: 4492-73-3
Molecular Weight:402.42608
Modify Date.: 2022-11-29 13:03
1. Names and Identifiers
1.1 Name
ALLANTOIN BIOTIN
1.2 Synonyms

1H-Thieno[3,4-d]imidazole-4-pentanoic acid, hexahydro-2-oxo-, (3aS,4S,6aR)-, compd. with (2,5-dioxo-4-imidazolidinyl)urea (1:1) 1H-Thieno[3,4-d]imidazole-4-pentanoic acid, hexahydro-2-oxo-, (3aS,4S,6aR)-, compd. with N-(2,5-dioxo-4-imidazolidinyl)urea (1:1) 1H-Thieno[3,4-d]imidazole-4-pentanoic acid, hexahydro-2-oxo-, [3aS-(3aα,4β,6aα)]-, compd. with (2,5-dioxo-4-imidazolidinyl)urea (1:1) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid,(2,5-dioxoimidazolidin-4-yl)urea Allantoin, compd. with biotin (1:1) Biotin, compd. with allantoin Biotin, compd. with allantoin (1:1) Urea, (2,5-dioxo-4-imidazolidinyl)-, mono[(3aS,4S,6aR)-hexahydro-2-oxo-1H-thieno[3,4-d]imidazole-4-pentanoate] Urea, (2,5-dioxo-4-imidazolidinyl)-, mono[[3aS-(3aα,4β,6aα)]-hexahydro-2-oxo-1H-thieno[3,4-d]imidazole-4-pentanoate]

1.3 CAS No.
4492-73-3
1.4 CID
6452010
1.5 Molecular Formula
C14H22N6O6S (isomer)
1.6 Inchi
InChI=1S/C10H16N2O3S.C4H6N4O3/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9;5-3(10)6-1-2(9)8-4(11)7-1/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15);1H,(H3,5,6,10)(H2,7,8,9,11)/t6-,7-,9-;/m0./s1
1.7 InChkey
DCWBLFMYZJBXPI-UFLZEWODSA-N
1.8 Canonical Smiles
C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2.C1(C(=O)NC(=O)N1)NC(=O)N
1.9 Isomers Smiles
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2.C1(C(=O)NC(=O)N1)NC(=O)N
2. Properties
2.1 Boiling point
573.6 ℃ at 760 mmHg
2.1 Flash Point
300.7 ℃
2.1 PSA
191.75
2.1 logP
-0.59360
3. 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

4. Other Information
4.0 Manufacturing Info
1H-Thieno[3,4-d]imidazole-4-pentanoic acid, hexahydro-2-oxo-, (3aS,4S,6aR)-, compd. with N-(2,5-dioxo-4-imidazolidinyl)urea (1:1): INACTIVE
4.1 Use Classification
Cosmetics -> Antiseborrhoeic; Skin protecting; Soothing
5. Computational chemical data
  • Molecular Weight: 402.42608g/mol
  • Molecular Formula: C14H22N6O6S
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 402.13215362
  • Monoisotopic Mass: 402.13215362
  • Complexity: 523
  • Rotatable Bond Count: 6
  • Hydrogen Bond Donor Count: 7
  • Hydrogen Bond Acceptor Count: 7
  • Topological Polar Surface Area: 217
  • Heavy Atom Count: 27
  • Defined Atom Stereocenter Count: 3
  • Undefined Atom Stereocenter Count: 1
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 2
  • CACTVS Substructure Key Fingerprint: AAADceBzuABAAAAAAAAAAAAAAAAAAWLEgAAAAAAAAAAWAAAAAAAAHgQQCAAACCjFwASBCALAAggIAAGQGAAAAAAAABAAAIGIAACAQBIggCAUQAAMFyIgAAGYyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
6. Recommended Suppliers
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ALLANTOIN BIOTIN
  • Purity:99%Packing: 200kg/bag FOB
  • Price: Inquiry USD/gram
  • Time: 2016/03/29
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ALLANTOIN BIOTIN
  • Purity:99%Packing: 200kg/bag FOB
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  • Time: 2014/04/25
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Allantoin biotin
  • Purity:99%Packing: 200kg/bag FOB
  • Price:  
  • Time: 2022/01/01
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7. Realated Product Infomation