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CAS 603954-49-0 ethyl 2-(4-(aminomethyl)piperidin-1-yl)pyrimidine-5-carboxylate molecular structure lightbox
CAS RN: 603954-49-0

ethyl 2-(4-(aminomethyl)piperidin-1-yl)pyrimidine-5-carboxylate

  • Product code: SSC-168970
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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 603954-49-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

603954-49-0 / ethyl 2-[4-(aminomethyl)piperidin-1-yl]pyrimidine-5-carboxylate

Standard CAS: 603954-49-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
603954-49-0
Multi CAS
No
Molecular Formula
C13H20N4O2
Molecular Weight
264.320000
Exact Mass
264.158626
InChI
InChI=1S/C13H20N4O2/c1-2-19-12(18)11-8-15-13(16-9-11)17-5-3-10(7-14)4-6-17/h8-10H,2-7,14H2,1H3
InChIKey
AGQYZUBSUHPUES-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
1
Molar refractivity
71.98
TPSA
81.34

LogP / Solubility

WLOGP
0.83
MLOGP
0.74
XLogP3
0.7
Consensus LogP
0.76
Log S (ESOL)
-1.97
Class (ESOL)
Soluble
Log S (Ali)
-2.33
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.55
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
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)
-3.74

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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