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CAS 13905-14-1 1-(1-METHYLCYCLOPROPYL)ACETONE molecular structure lightbox
CAS RN: 13905-14-1

1-(1-METHYLCYCLOPROPYL)ACETONE

  • Product code: SSC-049171
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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 13905-14-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

13905-14-1 / 1-(1-methylcyclopropyl)propan-2-one

Standard CAS: 13905-14-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
13905-14-1
Multi CAS
No
Molecular Formula
C7H12O
Molecular Weight
112.170000
Exact Mass
112.088815
SMILES
CC(=O)CC1(CC1)C
InChI
InChI=1S/C7H12O/c1-6(8)5-7(2)3-4-7/h3-5H2,1-2H3
InChIKey
NBAOSBHFUTWCHC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
0.86
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
32.64
TPSA
17.07

LogP / Solubility

WLOGP
1.77
MLOGP
1.54
XLogP3
1.4
Consensus LogP
1.57
Log S (ESOL)
-1.52
Class (ESOL)
Soluble
Log S (Ali)
-1.75
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.09
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)
-2.15

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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