[email protected]
CAS 836-12-4 [[1,4-DIHYDRO-4-OXO-6-(TRIFLUOROMETHYL)-2-PYRIMIDINYL]THIO]-ACETIC ACID molecular structure lightbox
CAS RN: 836-12-4

[[1,4-DIHYDRO-4-OXO-6-(TRIFLUOROMETHYL)-2-PYRIMIDINYL]THIO]-ACETIC ACID

  • Product code: SSC-191365
GET A QUOTE
Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
Request Bulk Quote

Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 836-12-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

836-12-4 / 2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetic acid

Standard CAS: 836-12-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
836-12-4
Multi CAS
No
Molecular Formula
C7F3H5N2O3S
Molecular Weight
254.190000
Exact Mass
253.997298
InChI
InChI=1S/C7H5F3N2O3S/c8-7(9,10)3-1-4(13)12-6(11-3)16-2-5(14)15/h1H,2H2,(H,14,15)(H,11,12,13)
InChIKey
WIYYPOWHFQWKAF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
48.22
TPSA
83.05

LogP / Solubility

WLOGP
0.97
MLOGP
0.86
XLogP3
0.7
Consensus LogP
0.84
Log S (ESOL)
-2.1
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.34
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.47
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.59

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

Customers Also Viewed

Get In Touch

Contact Us