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CAS 131052-82-9 2(1H)-Pyridinone,4-(aminomethyl)-(9CI) molecular structure lightbox
CAS RN: 131052-82-9

2(1H)-Pyridinone,4-(aminomethyl)-(9CI)

  • Product code: SSC-037716
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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 131052-82-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

131052-82-9 / 4-(aminomethyl)-1H-pyridin-2-one

Standard CAS: 131052-82-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
131052-82-9
Multi CAS
No
Molecular Formula
C6H8N2O
Molecular Weight
124.140000
Exact Mass
124.063663
SMILES
C1=CNC(=O)C=C1CN
InChI
InChI=1S/C6H8N2O/c7-4-5-1-2-8-6(9)3-5/h1-3H,4,7H2,(H,8,9)
InChIKey
ZYOSFZHXYZSRMA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
34.95
TPSA
58.88

LogP / Solubility

WLOGP
-0.17
MLOGP
-0.16
XLogP3
-1.4
Consensus LogP
-0.58
Log S (ESOL)
-0.93
Class (ESOL)
Very soluble
Log S (Ali)
-0.46
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.45
Class (SILICOS-IT)
Very 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)
-3.6

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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