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CAS 91447-90-4 methyl 5-chloro-2,6-dioxo-3H-pyrimidine-4-carboxylate molecular structure lightbox
CAS RN: 91447-90-4

methyl 5-chloro-2,6-dioxo-3H-pyrimidine-4-carboxylate

Product Availability

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3 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250607 100mg Out of stock Inquiry
Batchno.20260115 1g Out of stock Inquiry
Batchno.20260530 250mg Out of stock Inquiry
  • Product code: SSC-204594
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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 91447-90-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

91447-90-4 / methyl 5-chloro-2,4-dioxo-1H-pyrimidine-6-carboxylate

Standard CAS: 91447-90-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
91447-90-4
Multi CAS
Yes
Molecular Formula
C6H5CLN2O4
Molecular Weight
204.570000
Exact Mass
203.993784
InChI
InChI=1S/C6H5ClN2O4/c1-13-5(11)3-2(7)4(10)9-6(12)8-3/h1H3,(H2,8,9,10,12)
InChIKey
XDXHOMYOYYIQHJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
44.03
TPSA
92.02

LogP / Solubility

WLOGP
-0.5
MLOGP
-0.44
XLogP3
-0.1
Consensus LogP
-0.35
Log S (ESOL)
-1.07
Class (ESOL)
Soluble
Log S (Ali)
-0.88
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.7
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.32

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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