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CAS 1417569-35-7 5-Pyrrolidin-3-ylpyrimidine dihydrochloride molecular structure lightbox
CAS RN: 1417569-35-7

5-Pyrrolidin-3-ylpyrimidine dihydrochloride

  • Product code: SSC-052399
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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 1417569-35-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1417569-35-7 / 5-pyrrolidin-3-ylpyrimidine;dihydrochloride

Standard CAS: 1417569-35-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1417569-35-7
Multi CAS
No
Molecular Formula
C8H13Cl2N3
Molecular Weight
222.110000
Exact Mass
221.048653
SMILES
C1CNCC1C2=CN=CN=C2.Cl.Cl
InChI
InChI=1S/C8H11N3.2ClH/c1-2-9-3-7(1)8-4-10-6-11-5-8;;/h4-7,9H,1-3H2;2*1H
InChIKey
OGQGMPZXKQEJOF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
56.76
TPSA
37.81

LogP / Solubility

WLOGP
1.4
MLOGP
1.23
XLogP3
1.4
Consensus LogP
1.34
Log S (ESOL)
-2.37
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.39
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.38
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)
-3.08

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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