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CAS 950649-07-7 3-(4-Piperidinyloxy)benzonitrile hydrochloride molecular structure lightbox
CAS RN: 950649-07-7

3-(4-Piperidinyloxy)benzonitrile hydrochloride

  • Product code: SSC-210257
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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: ≥97%
  • 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 950649-07-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Shenzhen Inquiry

950649-07-7 / 3-piperidin-4-yloxybenzonitrile;hydrochloride

Standard CAS: 950649-07-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
950649-07-7
Multi CAS
No
Molecular Formula
C12H15CLN2O
Molecular Weight
238.710000
Exact Mass
238.087291
InChI
InChI=1S/C12H14N2O.ClH/c13-9-10-2-1-3-12(8-10)15-11-4-6-14-7-5-11;/h1-3,8,11,14H,4-7H2;1H
InChIKey
YRNQJNMHJHPFRA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
64.92
TPSA
45.05

LogP / Solubility

WLOGP
2.11
MLOGP
1.86
XLogP3
2.11
Consensus LogP
2.03
Log S (ESOL)
-2.8
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.04
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.2
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)
-2.68

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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