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CAS 212914-74-4 2-Pyridinecarboxaldehyde,4-(hydroxymethyl)-(9CI) molecular structure lightbox
CAS RN: 212914-74-4

2-Pyridinecarboxaldehyde,4-(hydroxymethyl)-(9CI)

  • Product code: SSC-101695
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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 212914-74-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

212914-74-4 / 4-(hydroxymethyl)pyridine-2-carbaldehyde

Standard CAS: 212914-74-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
212914-74-4
Multi CAS
No
Molecular Formula
C7H7NO2
Molecular Weight
137.140000
Exact Mass
137.047678
SMILES
C1=CN=C(C=C1CO)C=O
InChI
InChI=1S/C7H7NO2/c9-4-6-1-2-8-7(3-6)5-10/h1-3,5,9H,4H2
InChIKey
QFGLHGDUTUASPA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
35.55
TPSA
50.19

LogP / Solubility

WLOGP
0.39
MLOGP
0.33
XLogP3
-0.2
Consensus LogP
0.17
Log S (ESOL)
-1.25
Class (ESOL)
Soluble
Log S (Ali)
-0.96
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.11
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)
-3.28

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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