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CAS 1131622-55-3 3-BroMo-4-(4-Methyl-1-piperazinyl)benzoic Acid molecular structure lightbox
CAS RN: 1131622-55-3

3-BroMo-4-(4-Methyl-1-piperazinyl)benzoic Acid

  • Product code: SSC-013349
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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: 4
  • 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 1131622-55-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 2 In Stock Beijing Inquiry
0.25g ≥95% 2 In Stock Shenzhen Inquiry
1g ≥95% 2 In Stock Shenzhen Inquiry
5g ≥95% 1 In Stock Hong Kong Inquiry

1131622-55-3 / 3-bromo-4-(4-methylpiperazin-1-yl)benzoic acid

3-bromo-4-(4-methylpiperazin-1-yl)benzoic acid | 3-bromo-4-(4-methyl-1-piperazinyl)benzoic acid | MFCD11110915

Standard CAS: 1131622-55-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1131622-55-3
Multi CAS
Yes
Molecular Formula
C12H15BrN2O2
Molecular Weight
299.160000
Exact Mass
298.031690
SMILES
CN1CCN(CC1)C2=C(C=C(C=C2)C(=O)O)Br
InChI
InChI=1S/C12H15BrN2O2/c1-14-4-6-15(7-5-14)11-3-2-9(12(16)17)8-10(11)13/h2-3,8H,4-7H2,1H3,(H,16,17)
InChIKey
USYGUVMUSGXQKK-UHFFFAOYSA-N
Synonyms
3-bromo-4-(4-methylpiperazin-1-yl)benzoic acid 3-bromo-4-(4-methyl-1-piperazinyl)benzoic acid MFCD11110915 DTXSID80660949 AC2971

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
70.81
TPSA
43.78

LogP / Solubility

WLOGP
1.9
MLOGP
1.68
XLogP3
-0.2
Consensus LogP
1.13
Log S (ESOL)
-3.02
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.38
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.42
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.2

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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