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CAS 1416821-61-8 4-(DIFLUOROMETHYL)PYRIMIDINE-2-CARBONITRILE molecular structure lightbox
CAS RN: 1416821-61-8

4-(DIFLUOROMETHYL)PYRIMIDINE-2-CARBONITRILE

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260602 100mg Out of stock 8-10 business days Inquiry
  • Product code: SSC-052248
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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 1416821-61-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1416821-61-8 / 4-(difluoromethyl)pyrimidine-2-carbonitrile

Standard CAS: 1416821-61-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1416821-61-8
Multi CAS
No
Molecular Formula
C6H3F2N3
Molecular Weight
155.100000
Exact Mass
155.029503
SMILES
C1=CN=C(N=C1C(F)F)C#N
InChI
InChI=1S/C6H3F2N3/c7-6(8)4-1-2-10-5(3-9)11-4/h1-2,6H
InChIKey
VBGDEFRFUQRWLW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
31.7
TPSA
49.57

LogP / Solubility

WLOGP
1.29
MLOGP
1.13
XLogP3
0.9
Consensus LogP
1.11
Log S (ESOL)
-1.95
Class (ESOL)
Soluble
Log S (Ali)
-1.76
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.86
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)
-2.75

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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