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CAS 113133-46-3 3-(Benzyloxy)butan-2-one molecular structure lightbox
CAS RN: 113133-46-3

3-(Benzyloxy)butan-2-one

  • Product code: SSC-013316
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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 113133-46-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

113133-46-3 / 3-phenylmethoxybutan-2-one

(3S)-3-(benzyloxy)butan-2-one | SCHEMBL13983833 | AKOS025393604

Standard CAS: 113133-46-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
113133-46-3
Multi CAS
Yes
Molecular Formula
C11H14O2
Molecular Weight
178.230000
Exact Mass
178.099380
SMILES
CC(C(=O)C)OCC1=CC=CC=C1
InChI
InChI=1S/C11H14O2/c1-9(12)10(2)13-8-11-6-4-3-5-7-11/h3-7,10H,8H2,1-2H3
InChIKey
LWNDILDCHVPFIL-UHFFFAOYSA-N
Synonyms
(3S)-3-(benzyloxy)butan-2-one SCHEMBL13983833 AKOS025393604 TS-00189

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
51.37
TPSA
26.3

LogP / Solubility

WLOGP
2.18
MLOGP
1.92
XLogP3
1.7
Consensus LogP
1.93
Log S (ESOL)
-2.4
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.6
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.11
Class (SILICOS-IT)
Poorly 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)
-2.26

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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