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CAS 106200-41-3 Methyl 4-(4-oxobutyl)benzoate molecular structure lightbox
CAS RN: 106200-41-3

Methyl 4-(4-oxobutyl)benzoate

  • Product code: SSC-007975
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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 106200-41-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

106200-41-3 / methyl 4-(4-oxobutyl)benzoate

methyl 4-(4-oxobutyl)benzoate | 4-(4-Oxobutyl)benzoic acid methyl ester | MFCD09753703

Standard CAS: 106200-41-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
106200-41-3
Multi CAS
No
Molecular Formula
C12H14O3
Molecular Weight
206.240000
Exact Mass
206.094294
SMILES
COC(=O)C1=CC=C(C=C1)CCCC=O
InChI
InChI=1S/C12H14O3/c1-15-12(14)11-7-5-10(6-8-11)4-2-3-9-13/h5-9H,2-4H2,1H3
InChIKey
PKKOQVAJFXOJOA-UHFFFAOYSA-N
Synonyms
methyl 4-(4-oxobutyl)benzoate 4-(4-Oxobutyl)benzoic acid methyl ester MFCD09753703 4-(4-CARBOMETHOXYPHENYL)BUTANAL Benzoic acid, 4-(4-oxobutyl)-, methyl ester

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
56.78
TPSA
43.37

LogP / Solubility

WLOGP
1.99
MLOGP
1.76
XLogP3
2.4
Consensus LogP
2.05
Log S (ESOL)
-2.34
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.69
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.26
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)
-2.56

Drug-likeness / Medicinal Chemistry

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

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