D-Biotin CAS#: 58-85-5; ChemWhat Code: 136460

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

Product NameD-Biotin
IUPAC Name5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid
Molecular StructureStructure of D-Biotin CAS 58-85-5
CAS Registry Number 58-85-5
EINECS Number200-399-3
MDL NumberMFCD00005541
Beilstein Registry Number86838
SynonymsbiotinD-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 FormulaC10H16N2O3S
Molecular Weight244.311
InChIInChI=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 KeyYBJHBAHKTGYVGT-ZKWXMUAHSA-N
Canonical SMILESC1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2
Patent Information
Patent IDTitlePublication Date
US6338855,Cleansing articles for skin and/or hair which also deposit skin care actives2002
US6232094DNA encoding human κ casein and process for obtaining the protein2001
US2023/61150METHOD OF ENCOURAGING GROWTH AND REGROWTH OF HAIR IN HUMAN MALES TECHNICAL AREA2023

Physical Data

AppearanceWhite to off-white crystalline powder
SolubilityVery slightly soluble in water and in alcohol, practically insoluble in acetone. It dissolves in dilute solutions of alkali hydroxides
Flash PointNo data available
Refractive indexNo data available
SensitivityNo data available
Melting Point, °C
232 – 233
230.8 – 231.2
235.1
231.3
Boiling Point, °C
251
250 – 252
Density, g·cm-3Type (Density)
1.42crystallographic
1.41crystallographic
Description (Association (MCS))Solvent (Association (MCS))Temperature (Association (MCS)), °CPartner (Association (MCS))
Stability constant of the complex with …CDCl3, dimethylsulfoxide-d624.85N-[6-(6-acetylaminopyridin-2-ylmethoxymethyl)pyridin-2-yl]-N’-(6-methylpyridin-2-yl)isophthalamide
Stability constant of the complex with … CHCl324.85N,N’-bis(6-methylpyridin-2-yl)-1,3-benzenedicarboxamide
Association with compoundaq. phosphate buffer25iodine
NMR spectrum of the complexCDCl3avidin

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Temperature (NMR Spectroscopy), °C Frequency (NMR Spectroscopy), MHz
Chemical shifts1Hdimethylsulfoxide-d6
Chemical shifts1Hdimethylsulfoxide-d6600
Chemical shifts13Cdimethylsulfoxide-d6150
Chemical shifts, Spectrum1Hdimethylsulfoxide-d625.54500
Description (IR Spectroscopy)Solvent (IR Spectroscopy)
Bands, Spectrumpotassium bromide
ATR (attenuated total reflectance), Intensity of IR bands, Bands, Spectrum
SpectrumCCl4
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)
SpectrumH2O

Route of Synthesis (ROS)

Route of Synthesis (ROS) of D-Biotin CAS# 58-85-5
Route of Synthesis (ROS) of D-Biotin CAS# 58-85-5
ConditionsYield
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 StatementsNot Classified
SDS DownloadEnglish Version

Other Data

TransportationNONH for all modes of transport
Under the room temperature and away from light
HS Code290621
StorageUnder the room temperature and away from light
Shelf Life3 years
Market PriceUSD
Druglikeness
Lipinski rules component
Molecular Weight244.315
logP0.463
HBA5
HBD3
Matching Lipinski Rules4
Veber rules component
Polar Surface Area (PSA)103.73
Rotatable Bond (RotB)5
Matching Veber Rules2
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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