D-Biotin CAS#: 58-85-5; ChemWhat Code: 136460
Identification
Product Name | D-Biotin |
IUPAC Name | 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid |
Molecular Structure | |
CAS Registry Number | 58-85-5 |
EINECS Number | 200-399-3 |
MDL Number | MFCD00005541 |
Beilstein Registry Number | 86838 |
Synonyms | biotinD-biotinvitamin B75-[(3AS,4S,6AR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acidvitamin HL-biotin5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanoic acid5-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazole-4-yl)-pentanoic acid |
Molecular Formula | C10H16N2O3S |
Molecular Weight | 244.311 |
InChI | InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 |
InChI Key | YBJHBAHKTGYVGT-ZKWXMUAHSA-N |
Canonical SMILES | C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2 |
Patent Information | ||
Patent ID | Title | Publication Date |
US6338855, | Cleansing articles for skin and/or hair which also deposit skin care actives | 2002 |
US6232094 | DNA encoding human κ casein and process for obtaining the protein | 2001 |
US2023/61150 | METHOD OF ENCOURAGING GROWTH AND REGROWTH OF HAIR IN HUMAN MALES TECHNICAL AREA | 2023 |
Physical Data
Appearance | White to off-white crystalline powder |
Solubility | Very slightly soluble in water and in alcohol, practically insoluble in acetone. It dissolves in dilute solutions of alkali hydroxides |
Flash Point | No data available |
Refractive index | No data available |
Sensitivity | No data available |
Melting Point, °C |
232 – 233 |
230.8 – 231.2 |
235.1 |
231.3 |
Boiling Point, °C |
251 |
250 – 252 |
Density, g·cm-3 | Type (Density) |
1.42 | crystallographic |
1.41 | crystallographic |
Description (Association (MCS)) | Solvent (Association (MCS)) | Temperature (Association (MCS)), °C | Partner (Association (MCS)) |
Stability constant of the complex with … | CDCl3, dimethylsulfoxide-d6 | 24.85 | N-[6-(6-acetylaminopyridin-2-ylmethoxymethyl)pyridin-2-yl]-N’-(6-methylpyridin-2-yl)isophthalamide |
Stability constant of the complex with … | CHCl3 | 24.85 | N,N’-bis(6-methylpyridin-2-yl)-1,3-benzenedicarboxamide |
Association with compound | aq. phosphate buffer | 25 | iodine |
NMR spectrum of the complex | CDCl3 | avidin |
Spectra
Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Temperature (NMR Spectroscopy), °C | Frequency (NMR Spectroscopy), MHz |
Chemical shifts | 1H | dimethylsulfoxide-d6 | ||
Chemical shifts | 1H | dimethylsulfoxide-d6 | 600 | |
Chemical shifts | 13C | dimethylsulfoxide-d6 | 150 | |
Chemical shifts, Spectrum | 1H | dimethylsulfoxide-d6 | 25.54 | 500 |
Description (IR Spectroscopy) | Solvent (IR Spectroscopy) |
Bands, Spectrum | potassium bromide |
ATR (attenuated total reflectance), Intensity of IR bands, Bands, Spectrum | |
Spectrum | CCl4 |
Description (Mass Spectrometry) |
liquid chromatography mass spectrometry (LCMS), time-of-flight mass spectra (TOFMS), spectrum |
electrospray ionisation (ESI), liquid chromatography mass spectrometry (LCMS), time-of-flight mass spectra (TOFMS), spectrum |
liquid chromatography mass spectrometry (LCMS), spectrum |
high resolution mass spectrometry (HRMS), electrospray ionisation (ESI), time-of-flight mass spectra (TOFMS), spectrum |
Description (UV/VIS Spectroscopy) |
Spectrum |
Description (Raman Spectroscopy) | Comment (Raman Spectroscopy) |
Spectrum | H2O |
Route of Synthesis (ROS)
Conditions | Yield |
With dicyclohexyl-carbodiimide In N,N-dimethyl-formamide at 20℃; | 100% |
With dicyclohexyl-carbodiimide In N,N-dimethyl-formamide at 20℃; | 100% |
With 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In N,N-dimethyl-formamide at 20℃; Inert atmosphere; | 98% |
Safety and Hazards
GHS Hazard Statements | Not Classified |
SDS Download | English Version |
Other Data
Transportation | NONH for all modes of transport |
Under the room temperature and away from light | |
HS Code | 290621 |
Storage | Under the room temperature and away from light |
Shelf Life | 3 years |
Market Price | USD |
Druglikeness | |
Lipinski rules component | |
Molecular Weight | 244.315 |
logP | 0.463 |
HBA | 5 |
HBD | 3 |
Matching Lipinski Rules | 4 |
Veber rules component | |
Polar Surface Area (PSA) | 103.73 |
Rotatable Bond (RotB) | 5 |
Matching Veber Rules | 2 |
Use Pattern |
As a feed additive, the food industry uses it as a processing aid to prevent skin diseases, promote lipid metabolism and other physiological functions. It is used as a food fortifier and can also be used to label proteins, antigens, antibodies, nucleic acids (DNA, RNA), etc. |
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