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CAS 85468-38-8 3-(AMINOMETHYL)-2(1H)-PYRIDINONE molecular structure lightbox
CAS RN: 85468-38-8

3-(AMINOMETHYL)-2(1H)-PYRIDINONE

  • Product code: SSC-193869
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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 85468-38-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

85468-38-8 / 3-(aminomethyl)-1H-pyridin-2-one;hydrochloride

Standard CAS: 85468-38-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
85468-38-8
Multi CAS
Yes
Molecular Formula
C6H9CLN2O
Molecular Weight
160.600000
Exact Mass
160.040341
InChI
InChI=1S/C6H8N2O.ClH/c7-4-5-2-1-3-8-6(5)9;/h1-3H,4,7H2,(H,8,9);1H
InChIKey
KGCBDOOONLLWTH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
42.2
TPSA
58.88

LogP / Solubility

WLOGP
0.26
MLOGP
0.22
XLogP3
0.26
Consensus LogP
0.25
Log S (ESOL)
-1.37
Class (ESOL)
Soluble
Log S (Ali)
-1.06
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.04
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)
-3.52

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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