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CAS 1355729-56-4 METHYL 4-(DIFLUOROMETHYL)PYRIMIDINE-2-CARBOXYLATE molecular structure lightbox
CAS RN: 1355729-56-4

METHYL 4-(DIFLUOROMETHYL)PYRIMIDINE-2-CARBOXYLATE

Product Availability

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5 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260611 100mg In stock Shanghai Inquiry
Batchno.20260516 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
Batchno.20251206 1g In stock Shanghai Inquiry
Batchno.20251128 250mg In stock Shanghai Inquiry
Batchno.20250618 5g In stock Shanghai Inquiry
  • Product code: SSC-044091
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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 1355729-56-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1355729-56-4 / methyl 4-(difluoromethyl)pyrimidine-2-carboxylate

Standard CAS: 1355729-56-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1355729-56-4
Multi CAS
No
Molecular Formula
C7H6F2N2O2
Molecular Weight
188.130000
Exact Mass
188.039734
SMILES
COC(=O)C1=NC=CC(=N1)C(F)F
InChI
InChI=1S/C7H6F2N2O2/c1-13-7(12)6-10-3-2-4(11-6)5(8)9/h2-3,5H,1H3
InChIKey
ZHYSCSBYNOJUTN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
38.33
TPSA
52.08

LogP / Solubility

WLOGP
1.2
MLOGP
1.06
XLogP3
1
Consensus LogP
1.09
Log S (ESOL)
-1.97
Class (ESOL)
Soluble
Log S (Ali)
-1.97
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.12
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)
-3.02

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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