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CAS 1408074-71-4 2-chloro-5-((1-methylpiperidin-4-yl)methoxy)pyrimidine molecular structure lightbox
CAS RN: 1408074-71-4

2-chloro-5-((1-methylpiperidin-4-yl)methoxy)pyrimidine

  • Product code: SSC-051324
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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 1408074-71-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1408074-71-4 / 2-chloro-5-[(1-methylpiperidin-4-yl)methoxy]pyrimidine

Standard CAS: 1408074-71-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1408074-71-4
Multi CAS
No
Molecular Formula
C11H16ClN3O
Molecular Weight
241.720000
Exact Mass
241.098190
SMILES
CN1CCC(CC1)COC2=CN=C(N=C2)Cl
InChI
InChI=1S/C11H16ClN3O/c1-15-4-2-9(3-5-15)8-16-10-6-13-11(12)14-7-10/h6-7,9H,2-5,8H2,1H3
InChIKey
KOJCOLTUVIRIGR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.64
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
62.76
TPSA
38.25

LogP / Solubility

WLOGP
1.85
MLOGP
1.63
XLogP3
1.9
Consensus LogP
1.79
Log S (ESOL)
-2.58
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.88
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.13
Class (SILICOS-IT)
Poorly 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)
-2.88

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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