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CAS 33781-60-1 acylfulvene molecular structure lightbox
CAS RN: 33781-60-1

acylfulvene

  • Product code: SSC-139927
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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 33781-60-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

33781-60-1 / 5'-hydroxy-2',5',7'-trimethylspiro[cyclopropane-1,6'-indene]-4'-one

Standard CAS: 33781-60-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
33781-60-1
Multi CAS
No
Molecular Formula
C14H16O2
Molecular Weight
216.270000
Exact Mass
216.115030
InChI
InChI=1S/C14H16O2/c1-8-6-10-9(2)14(4-5-14)13(3,16)12(15)11(10)7-8/h6-7,16H,4-5H2,1-3H3
InChIKey
HLAKJNQXUARACO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.5
H-bond acceptors
2
H-bond donors
1
Molar refractivity
61.84
TPSA
37.3

LogP / Solubility

WLOGP
2.3
MLOGP
2.03
XLogP3
1.1
Consensus LogP
1.81
Log S (ESOL)
-2.63
Class (ESOL)
Moderately soluble
Log S (Ali)
-3
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.98
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)
-2.4

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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