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CAS 1208318-08-4 Ethyl 7-(4-broMophenyl)-4,7-dioxoheptanoate molecular structure lightbox
CAS RN: 1208318-08-4

Ethyl 7-(4-broMophenyl)-4,7-dioxoheptanoate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260430 100mg / 250mg / 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1208318-08-4
  • Purity/Analytical Methods: >99.0%
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1208318-08-4 / ethyl 7-(4-bromophenyl)-4,7-dioxoheptanoate

Ethyl 7-(4-bromophenyl)-4,7-dioxoheptanoate | MFCD19441370 | C15H17BrO4

Standard CAS: 1208318-08-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1208318-08-4
Multi CAS
No
Molecular Formula
C15H17BrO4
Molecular Weight
341.200000
Exact Mass
340.031020
SMILES
CCOC(=O)CCC(=O)CCC(=O)C1=CC=C(C=C1)Br
InChI
InChI=1S/C15H17BrO4/c1-2-20-15(19)10-8-13(17)7-9-14(18)11-3-5-12(16)6-4-11/h3-6H,2,7-10H2,1H3
InChIKey
VGGJLBJOBCTBJD-UHFFFAOYSA-N
Synonyms
Ethyl 7-(4-bromophenyl)-4,7-dioxoheptanoate MFCD19441370 C15H17BrO4 SCHEMBL1818434 DTXSID30729070

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
8
H-bond acceptors
4
Molar refractivity
78.58
TPSA
60.44

LogP / Solubility

WLOGP
3.32
MLOGP
2.94
XLogP3
2
Consensus LogP
2.75
Log S (ESOL)
-3.74
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.76
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.6
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.44

Drug-likeness / Medicinal Chemistry

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

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