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CAS 175219-87-1 2-Propen-1-ol,3-(4-pyridinyl)-,(E)-(9CI) molecular structure lightbox
CAS RN: 175219-87-1

2-Propen-1-ol,3-(4-pyridinyl)-,(E)-(9CI)

  • Product code: SSC-076881
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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 175219-87-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

175219-87-1 / (E)-3-pyridin-4-ylprop-2-en-1-ol

Standard CAS: 175219-87-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
175219-87-1
Multi CAS
No
Molecular Formula
C8H9NO
Molecular Weight
135.160000
Exact Mass
135.068414
SMILES
C1=CN=CC=C1/C=C/CO
InChI
InChI=1S/C8H9NO/c10-7-1-2-8-3-5-9-6-4-8/h1-6,10H,7H2/b2-1+
InChIKey
IVUSHUQYGDYSIQ-OWOJBTEDSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
40.36
TPSA
33.12

LogP / Solubility

WLOGP
1.09
MLOGP
0.95
XLogP3
0.6
Consensus LogP
0.88
Log S (ESOL)
-1.67
Class (ESOL)
Soluble
Log S (Ali)
-1.45
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.68
Class (SILICOS-IT)
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)
-2.77

Drug-likeness / Medicinal Chemistry

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

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