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CAS 80345-20-6 2-Propanone, 1-(1-hydroxycyclopropyl)- (9CI) molecular structure lightbox
CAS RN: 80345-20-6

2-Propanone, 1-(1-hydroxycyclopropyl)- (9CI)

  • Product code: SSC-189233
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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 80345-20-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

80345-20-6 / 1-(1-hydroxycyclopropyl)propan-2-one

Standard CAS: 80345-20-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
80345-20-6
Multi CAS
No
Molecular Formula
C6H10O2
Molecular Weight
114.140000
Exact Mass
114.068080
InChI
InChI=1S/C6H10O2/c1-5(7)4-6(8)2-3-6/h8H,2-4H2,1H3
InChIKey
WOBFRPMJRYQBFK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
0.83
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
29.48
TPSA
37.3

LogP / Solubility

WLOGP
0.49
MLOGP
0.42
XLogP3
0.1
Consensus LogP
0.34
Log S (ESOL)
-0.72
Class (ESOL)
Very soluble
Log S (Ali)
-0.85
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.05
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)
-3.07

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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