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CAS 276884-35-6 3-Pyridinemethanol,alpha-ethynyl-(9CI) molecular structure lightbox
CAS RN: 276884-35-6

3-Pyridinemethanol,alpha-ethynyl-(9CI)

  • Product code: SSC-127918
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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: 5g
  • 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 276884-35-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

276884-35-6 / 1-pyridin-3-ylprop-2-yn-1-ol

Standard CAS: 276884-35-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
276884-35-6
Multi CAS
No
Molecular Formula
C8H7NO
Molecular Weight
133.150000
Exact Mass
133.052764
InChI
InChI=1S/C8H7NO/c1-2-8(10)7-4-3-5-9-6-7/h1,3-6,8,10H
InChIKey
YQEHAHXOJGYJDW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
38.03
TPSA
33.12

LogP / Solubility

WLOGP
0.75
MLOGP
0.65
XLogP3
0.9
Consensus LogP
0.77
Log S (ESOL)
-1.51
Class (ESOL)
Soluble
Log S (Ali)
-1.19
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.27
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)
-3

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
2

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