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CAS 1131594-69-8 Ethyl 3-broMo-4-(4-Methylpiperazin-1-yl)benzoate molecular structure lightbox
CAS RN: 1131594-69-8

Ethyl 3-broMo-4-(4-Methylpiperazin-1-yl)benzoate

  • Product code: SSC-013330
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g, 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 6
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1131594-69-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g -- 1 In Stock Shanghai Inquiry
0.1g ≥95% 1 In Stock Beijing Inquiry
0.25g -- 1 In Stock Shanghai Inquiry
0.25g ≥95% 1 In Stock Shanghai Inquiry
1g -- 1 In Stock Shanghai Inquiry
1g ≥95% 1 In Stock Shenzhen Inquiry
5g -- 0 Out of Stock Shanghai Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

1131594-69-8 / ethyl 3-bromo-4-(4-methylpiperazin-1-yl)benzoate

ethyl 3-bromo-4-(4-methylpiperazin-1-yl)benzoate | Ethyl 3-Bromo-4-(4-methyl-1-piperazinyl)benzoate | MFCD11110937

Standard CAS: 1131594-69-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1131594-69-8
Multi CAS
No
Molecular Formula
C14H19BrN2O2
Molecular Weight
327.220000
Exact Mass
326.062990
SMILES
CCOC(=O)C1=CC(=C(C=C1)N2CCN(CC2)C)Br
InChI
InChI=1S/C14H19BrN2O2/c1-3-19-14(18)11-4-5-13(12(15)10-11)17-8-6-16(2)7-9-17/h4-5,10H,3,6-9H2,1-2H3
InChIKey
PHLZSBLTLYGWOM-UHFFFAOYSA-N
Synonyms
ethyl 3-bromo-4-(4-methylpiperazin-1-yl)benzoate Ethyl 3-Bromo-4-(4-methyl-1-piperazinyl)benzoate MFCD11110937 SCHEMBL31593035 DTXSID80662428

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
79.81
TPSA
32.78

LogP / Solubility

WLOGP
2.38
MLOGP
2.11
XLogP3
2.8
Consensus LogP
2.43
Log S (ESOL)
-3.4
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.96
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.12
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.03

Drug-likeness / Medicinal Chemistry

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

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