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CAS 21139-92-4 5H,6H,7H,8H-pyrido[2,3-d]pyriMidine-2,4-diol molecular structure lightbox
CAS RN: 21139-92-4

5H,6H,7H,8H-pyrido[2,3-d]pyriMidine-2,4-diol

  • Product code: SSC-100950
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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 21139-92-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

21139-92-4 / 5,6,7,8-tetrahydro-1H-pyrido[2,3-d]pyrimidine-2,4-dione

Standard CAS: 21139-92-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21139-92-4
Multi CAS
No
Molecular Formula
C7H9N3O2
Molecular Weight
167.170000
Exact Mass
167.069477
SMILES
C1CC2=C(NC1)NC(=O)NC2=O
InChI
InChI=1S/C7H9N3O2/c11-6-4-2-1-3-8-5(4)9-7(12)10-6/h1-3H2,(H3,8,9,10,11,12)
InChIKey
JADVOEZJVRXVIF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.43
H-bond acceptors
3
H-bond donors
3
Molar refractivity
44.49
TPSA
77.75

LogP / Solubility

WLOGP
-0.58
MLOGP
-0.51
XLogP3
-0.4
Consensus LogP
-0.5
Log S (ESOL)
-0.88
Class (ESOL)
Very soluble
Log S (Ali)
-0.51
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.27
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
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)
-4.15

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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