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CAS 105891-18-7 3-Buten-2-one, 4-cyclopropyl-, (E)- (9CI) molecular structure lightbox
CAS RN: 105891-18-7

3-Buten-2-one, 4-cyclopropyl-, (E)- (9CI)

  • Product code: SSC-007549
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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 105891-18-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

105891-18-7 / (E)-4-cyclopropylbut-3-en-2-one

(E)-4-cyclopropylbut-3-en-2-one | 4-Cyclopropyl-3-buten-2-one | 3-Buten-2-one, 4-cyclopropyl-

Standard CAS: 105891-18-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
105891-18-7
Multi CAS
No
Molecular Formula
C7H10O
Molecular Weight
110.150000
Exact Mass
110.073165
SMILES
CC(=O)/C=C/C1CC1
InChI
InChI=1S/C7H10O/c1-6(8)2-3-7-4-5-7/h2-3,7H,4-5H2,1H3/b3-2+
InChIKey
AKBUQKWXWWDVNF-NSCUHMNNSA-N
Synonyms
(E)-4-cyclopropylbut-3-en-2-one 4-Cyclopropyl-3-buten-2-one 3-Buten-2-one, 4-cyclopropyl- 3-Buten-2-one, 4-cyclopropyl-, (E)- (9CI) SCHEMBL319121

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
0.57
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
32.54
TPSA
17.07

LogP / Solubility

WLOGP
1.54
MLOGP
1.35
XLogP3
1.3
Consensus LogP
1.4
Log S (ESOL)
-1.36
Class (ESOL)
Soluble
Log S (Ali)
-1.58
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.9
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)
-2.3

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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