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CAS 1248614-20-1 3-(chloroMethyl)-2-isopropoxypyridine molecular structure lightbox
CAS RN: 1248614-20-1

3-(chloroMethyl)-2-isopropoxypyridine

  • Product code: SSC-029138
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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: 0.25g
  • 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 1248614-20-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry

1248614-20-1 / 3-(chloromethyl)-2-propan-2-yloxypyridine

Standard CAS: 1248614-20-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1248614-20-1
Multi CAS
No
Molecular Formula
C9H12ClNO
Molecular Weight
185.650000
Exact Mass
185.060742
SMILES
CC(C)OC1=C(C=CC=N1)CCl
InChI
InChI=1S/C9H12ClNO/c1-7(2)12-9-8(6-10)4-3-5-11-9/h3-5,7H,6H2,1-2H3
InChIKey
JMFOYBFHPLLXLF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
49.56
TPSA
22.12

LogP / Solubility

WLOGP
2.61
MLOGP
2.29
XLogP3
2.3
Consensus LogP
2.4
Log S (ESOL)
-2.81
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.97
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.39
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

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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