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CAS 299-88-7 Dibenzoyl Thiamine molecular structure lightbox
CAS RN: 299-88-7

Dibenzoyl Thiamine

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6 package records6 with current stock3 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250623 1ml In stock Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260619 200mg / 1g / 5g Confirm by inquiry Shanghai, Hebei Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250326 100mg In stock Shanghai Inquiry
Batchno.20251126 1g In stock Shanghai, Tianjin Inquiry
Batchno.20260619 250mg In stock Shanghai, Shenzhen Inquiry
Batchno.20260204 5g In stock Shenzhen Inquiry
  • Product code: ICTD0151
  • Purity/Analytical Methods: >98.0%(T)
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299-88-7 / [4-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-3-benzoylsulfanylpent-3-enyl] benzoate

Standard CAS: 299-88-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
299-88-7
Multi CAS
Yes
Molecular Formula
C26H26N4O4S
Molecular Weight
490.600000
Exact Mass
490.167477
InChI
InChI=1S/C26H26N4O4S/c1-18(30(17-31)16-22-15-28-19(2)29-24(22)27)23(35-26(33)21-11-7-4-8-12-21)13-14-34-25(32)20-9-5-3-6-10-20/h3-12,15,17H,13-14,16H2,1-2H3,(H2,27,28,29)
InChIKey
AZJUFRDUYTYIHV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
18
Fraction Csp3
0.19
Rotatable bonds
10
H-bond acceptors
8
H-bond donors
1
Molar refractivity
135.19
TPSA
115.48

LogP / Solubility

WLOGP
4.38
MLOGP
3.89
XLogP3
3.8
Consensus LogP
4.02
Log S (ESOL)
-5.36
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.74
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.68
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.6

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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