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CAS 1220517-99-6 2,4-dichloro-7-(2-fluoroethyl)-7H-pyrrolo[2,3-d]pyriMidine molecular structure lightbox
CAS RN: 1220517-99-6

2,4-dichloro-7-(2-fluoroethyl)-7H-pyrrolo[2,3-d]pyriMidine

  • Product code: SSC-024982
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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 1220517-99-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1220517-99-6 / 2,4-dichloro-7-(2-fluoroethyl)pyrrolo[2,3-d]pyrimidine

Standard CAS: 1220517-99-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1220517-99-6
Multi CAS
No
Molecular Formula
C8H6Cl2FN3
Molecular Weight
234.050000
Exact Mass
232.992281
SMILES
C1=CN(C2=C1C(=NC(=N2)Cl)Cl)CCF
InChI
InChI=1S/C8H6Cl2FN3/c9-6-5-1-3-14(4-2-11)7(5)13-8(10)12-6/h1,3H,2,4H2
InChIKey
XGJZRSSMPLGXDD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
53.52
TPSA
30.71

LogP / Solubility

WLOGP
2.71
MLOGP
2.39
XLogP3
2.8
Consensus LogP
2.63
Log S (ESOL)
-3.34
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.43
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.67
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.23

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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