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CAS 188781-17-1 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylic acid molecular structure lightbox
CAS RN: 188781-17-1

2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylic acid

  • Product code: SSC-087890
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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: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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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 188781-17-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

188781-17-1 / 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylic acid

Standard CAS: 188781-17-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
188781-17-1
Multi CAS
No
Molecular Formula
C6H2ClF3N2O2
Molecular Weight
226.540000
Exact Mass
225.975690
SMILES
C1=C(C(=NC(=N1)Cl)C(F)(F)F)C(=O)O
InChI
InChI=1S/C6H2ClF3N2O2/c7-5-11-1-2(4(13)14)3(12-5)6(8,9)10/h1H,(H,13,14)
InChIKey
MAIWNYOADJRNOB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
39
TPSA
63.08

LogP / Solubility

WLOGP
1.85
MLOGP
1.63
XLogP3
1.6
Consensus LogP
1.69
Log S (ESOL)
-2.66
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.75
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.79
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.79

Drug-likeness / Medicinal Chemistry

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

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