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CAS 1782555-45-6 4-(DIFLUOROMETHYL)PYRIMIDINE-2-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 1782555-45-6

4-(DIFLUOROMETHYL)PYRIMIDINE-2-CARBOXYLIC ACID

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250120 100mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: SSC-078685
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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: 0.25g
  • Available purity: ＞97%
  • 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 1782555-45-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ＞97% 0 Out of Stock Shenzhen Inquiry

1782555-45-6 / 4-(difluoromethyl)pyrimidine-2-carboxylic acid

Standard CAS: 1782555-45-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1782555-45-6
Multi CAS
No
Molecular Formula
C6H4F2N2O2
Molecular Weight
174.100000
Exact Mass
174.024084
SMILES
C1=CN=C(N=C1C(F)F)C(=O)O
InChI
InChI=1S/C6H4F2N2O2/c7-4(8)3-1-2-9-5(10-3)6(11)12/h1-2,4H,(H,11,12)
InChIKey
ZNLRSYZXHJWQQG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
33.95
TPSA
63.08

LogP / Solubility

WLOGP
1.11
MLOGP
0.98
XLogP3
0.7
Consensus LogP
0.93
Log S (ESOL)
-1.86
Class (ESOL)
Soluble
Log S (Ali)
-1.79
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.95
Class (SILICOS-IT)
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)
-2.99

Drug-likeness / Medicinal Chemistry

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

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