Sulbutiamine - ≥98%(HPLC)(T) , CAS No.3286-46-2

CAS: 3286-46-2 Cat. No.: S161107 Molecular Weight: 702.89 EC Number: 221-937-3 PubChem CID: 20055424

GRADE & PURITY ≥98%(HPLC)(T)

Synonyms

NCGC00167456-02 | AKOS015965079 | NCGC00167456-01 | CCG-270389 | SCHEMBL25578 | Tox21_112460 | CAS-3286-46-2 | isobutyryl thiamine disulfide | Youvitan | Bisibuthiamine (JAN) | bisibutiamine | [5-[(4-amino-2-methyl-pyrimidine-5-carbonyl)-methyl-amino]-3-[

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

NCGC00167456-02 | AKOS015965079 | NCGC00167456-01 | CCG-270389 | SCHEMBL25578 | Tox21_112460 | CAS-3286-46-2 | isobutyryl thiamine disulfide | Youvitan | Bisibuthiamine (JAN) | bisibutiamine | [5-[(4-amino-2-methyl-pyrimidine-5-carbonyl)-methyl-amino]-3-[

Specifications & Purity

≥98%(HPLC)(T)

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%(HPLC)(T)

Names and Identifiers

• Pubchem Sid: 504768877
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504768877
• Canonical Smiles: CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCOC(=O)C(C)C)SSC(=C(C)N(CC2=CN=C(N=C2N)C)C=O)CCOC(=O)C(C)C)C
• IUPAC Name: [(Z)-4-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-3-[[(Z)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-(2-methylpropanoyloxy)pent-2-en-3-yl]disulfanyl]pent-3-enyl] 2-methylpropanoate
• InChIKey: CKHJPWQVLKHBIH-ZDSKVHJSSA-N
• INCHI: 1S/C32H46N8O6S2/c1-19(2)31(43)45-11-9-27(21(5)39(17-41)15-25-13-35-23(7)37-29(25)33)47-48-28(10-12-46-32(44)20(3)4)22(6)40(18-42)16-26-14-36-24(8)38-30(26)34/h13-14,17-20H,9-12,15-16H2,1-8H3,(H2,33,35,37)(H2,34,36,38)/b27-21-,28-22-
• Isomeric SMILES: CC1=NC=C(C(=N1)N)CN(/C(=C(\SS/C(=C(\N(C=O)CC2=CN=C(N=C2N)C)/C)/CCOC(=O)C(C)C)/CCOC(=O)C(C)C)/C)C=O
• PubChem CID: 20055424
• Molecular Weight: 702.89

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Aminopyrimidines and derivatives
• Alternative Parents: Imidolactams Dicarboxylic acids and derivatives Tertiary carboxylic acid amides Heteroaromatic compounds Organic disulfides Carboxylic acid esters Amino acids and derivatives Sulfenyl compounds Azacyclic compounds Primary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aminopyrimidine - Dicarboxylic acid or derivatives - Imidolactam - Heteroaromatic compound - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Carboxylic acid ester - Organic disulfide - Carboxylic acid derivative - Azacycle - Sulfenyl compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Amine - Organopnictogen compound - Carbonyl group - Organosulfur compound - Primary amine - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aminopyrimidines and derivatives. These are organic compounds containing an amino group attached to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in methanol
• Sensitivity: heat & air sensitive
• Melt Point(°C): 137 °C(dec.)
• Molecular Weight: 702.900 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 19
• Exact Mass: 702.298 Da
• Monoisotopic Mass: 702.298 Da
• Topological Polar Surface Area: 247.000 Ų
• Heavy Atom Count: 48
• Formal Charge: 0
• Complexity: 1050.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 2
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 2
• Covalently-Bonded Unit Count: 1

References

1. Guoqiang Zhou, Yue Zhang, Xinzhu Liu, Yufei Zhang, Jiaqi Li, Jiacheng Li, Zijie Zhang, Gang Shu, Hualin Fu, Funeng Xu, Juchun Lin, Wei Zhang.  (2026)  Measurement, Modeling, and Thermodynamic Evaluation of Sulbutiamine Solubility in 11 Monosolvents and One Binary Solvent Mixture from 278.15 to 318.15 K.  JOURNAL OF CHEMICAL AND ENGINEERING DATA,      [PMID:] [10.1021/acs.jced.5c00810]