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CAS 547766-39-2 2(1H)-Pentalenone, 4,5-dihydro-1,3-dimethyl- (9CI) molecular structure lightbox
CAS RN: 547766-39-2

2(1H)-Pentalenone, 4,5-dihydro-1,3-dimethyl- (9CI)

  • Product code: SSC-162609
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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 547766-39-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

547766-39-2 / 1,3-dimethyl-4,5-dihydro-1H-pentalen-2-one

Standard CAS: 547766-39-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
547766-39-2
Multi CAS
No
Molecular Formula
C10H12O
Molecular Weight
148.200000
Exact Mass
148.088815
InChI
InChI=1S/C10H12O/c1-6-8-4-3-5-9(8)7(2)10(6)11/h4,6H,3,5H2,1-2H3
InChIKey
NBCMRTMBKZFSOS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.5
H-bond acceptors
1
Molar refractivity
44.19
TPSA
17.07

LogP / Solubility

WLOGP
2.24
MLOGP
1.97
XLogP3
1.4
Consensus LogP
1.87
Log S (ESOL)
-2.17
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.39
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.48
Class (SILICOS-IT)
Moderately 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)
-2.03

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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