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CAS 75749-00-7 4,4-DiMethyl-1-(3-pyridyl)pentan-3-one molecular structure lightbox
CAS RN: 75749-00-7

4,4-DiMethyl-1-(3-pyridyl)pentan-3-one

  • Product code: SSC-185197
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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 75749-00-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

75749-00-7 / 4,4-dimethyl-1-pyridin-3-ylpentan-3-one

Standard CAS: 75749-00-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
75749-00-7
Multi CAS
No
Molecular Formula
C12H17NO
Molecular Weight
191.270000
Exact Mass
191.131014
InChI
InChI=1S/C12H17NO/c1-12(2,3)11(14)7-6-10-5-4-8-13-9-10/h4-5,8-9H,6-7H2,1-3H3
InChIKey
FYUWCKNIGYMKSX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
57.02
TPSA
29.96

LogP / Solubility

WLOGP
2.63
MLOGP
2.31
XLogP3
1.9
Consensus LogP
2.28
Log S (ESOL)
-2.8
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.03
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.45
Class (SILICOS-IT)
Poorly 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)
-2.02

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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