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[ CAS No. 804-30-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 804-30-8
Chemical Structure| 804-30-8
Structure of 804-30-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 804-30-8 ]

CAS No. :804-30-8 MDL No. :MFCD00867383
Formula : C17H26N4O3S2 Boiling Point : -
Linear Structure Formula :- InChI Key :JTLXCMOFVBXEKD-FOWTUZBSSA-N
M.W : 398.54 Pubchem ID :3002119
Synonyms :
Thiamine Tetrahydrofurfuryl Disulfide;TTFD;Tetrahydrofurfuryl thiamine disulfide;EINECS 212-357-1;Linamin;Judolor;Fursultiamin

Calculated chemistry of [ 804-30-8 ]

Physicochemical Properties

Num. heavy atoms : 26
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.59
Num. rotatable bonds : 10
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 107.57
TPSA : 152.17 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.29 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.44
Log Po/w (XLOGP3) : 0.62
Log Po/w (WLOGP) : 2.36
Log Po/w (MLOGP) : 0.57
Log Po/w (SILICOS-IT) : 2.01
Consensus Log Po/w : 1.6

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.21
Solubility : 2.44 mg/ml ; 0.00613 mol/l
Class : Soluble
Log S (Ali) : -3.39
Solubility : 0.162 mg/ml ; 0.000407 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.25
Solubility : 0.224 mg/ml ; 0.000561 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.4

Safety of [ 804-30-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H320-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 804-30-8 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 804-30-8 ]

[ 804-30-8 ] Synthesis Path-Downstream   1~4

YieldReaction ConditionsOperation in experiment
Rk. m. L-Cystein fuehrt zu Thiamin (Thiolform) u. L-Cystein-tetrahydrofurfuryl-disulfid: kinet. Parameter (S.1734);
Rk. m. N-Acetyl-L-cystein fuehrt zu Thiamin u. N-Acetyl-L-cystein-tetrahydrofurfuryl-disulfid: kinet. Parameter (S.1738);
Rk. m. Glutathion fuehrt zu Thiamin u. Glutathion-tetrahydrofurfuryl-disulfid: kinet. Parameter (S.1738);
YieldReaction ConditionsOperation in experiment
Thiamin, S-Tetrahydrofurfurylisothioharnstofftetrathionat;
Thiaminchlorid*HCl, Tetrahydrofurfurylthiocyanat, CH2O;
YieldReaction ConditionsOperation in experiment
[spraying powder] [spraying powder] fursultiamine: 5 g sucrose: 35 g corn starch: 30 g L-HPC: 30 g
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