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CAS 53654-42-5 [4-(hydroxymethyl)pyridin-3-yl]methanol hydrochloride molecular structure lightbox
CAS RN: 53654-42-5

[4-(hydroxymethyl)pyridin-3-yl]methanol hydrochloride

  • Product code: SSC-161018
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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: ＞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 53654-42-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Hong Kong Inquiry

53654-42-5 / [3-(hydroxymethyl)-4-pyridinyl]methanol;hydrochloride

Standard CAS: 53654-42-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
53654-42-5
Multi CAS
No
Molecular Formula
C7H10CLNO2
Molecular Weight
175.610000
Exact Mass
175.040006
InChI
InChI=1S/C7H9NO2.ClH/c9-4-6-1-2-8-3-7(6)5-10;/h1-3,9-10H,4-5H2;1H
InChIKey
KRZRQRQGRZBMDP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
43.33
TPSA
53.35

LogP / Solubility

WLOGP
0.49
MLOGP
0.43
XLogP3
0.49
Consensus LogP
0.47
Log S (ESOL)
-1.51
Class (ESOL)
Soluble
Log S (Ali)
-1.35
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.45
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)
-3.44

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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