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CAS 1048389-52-1 methyl 2-(2,6-dichloropyrimidin-4-yl)acetate molecular structure lightbox
CAS RN: 1048389-52-1

methyl 2-(2,6-dichloropyrimidin-4-yl)acetate

  • Product code: SSC-006563
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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: ≥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 1048389-52-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry

1048389-52-1 / methyl 2-(2,6-dichloropyrimidin-4-yl)acetate

methyl 2-(2,6-dichloropyrimidin-4-yl)acetate | (2,6-Dichloro-pyrimidin-4-yl)-acetic acid methyl ester | MFCD13705338

Standard CAS: 1048389-52-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1048389-52-1
Multi CAS
No
Molecular Formula
C7H6Cl2N2O2
Molecular Weight
221.040000
Exact Mass
219.980633
SMILES
COC(=O)CC1=CC(=NC(=N1)Cl)Cl
InChI
InChI=1S/C7H6Cl2N2O2/c1-13-6(12)3-4-2-5(8)11-7(9)10-4/h2H,3H2,1H3
InChIKey
SZQVBNTVTKQJME-UHFFFAOYSA-N
Synonyms
methyl 2-(2,6-dichloropyrimidin-4-yl)acetate (2,6-Dichloro-pyrimidin-4-yl)-acetic acid methyl ester MFCD13705338 SCHEMBL25410127 SB30371

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
47.77
TPSA
52.08

LogP / Solubility

WLOGP
1.5
MLOGP
1.32
XLogP3
2
Consensus LogP
1.61
Log S (ESOL)
-2.36
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.45
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.58
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

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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