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CAS 1131594-67-6 3-BroMo-4-piperazinobenzoic Acid molecular structure lightbox
CAS RN: 1131594-67-6

3-BroMo-4-piperazinobenzoic Acid

  • Product code: SSC-013329
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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: 5g
  • 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 1131594-67-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

1131594-67-6 / 3-bromo-4-piperazin-1-ylbenzoic acid

3-bromo-4-(piperazin-1-yl)benzoic acid | 3-bromo-4-piperazinobenzoic acid | 3-bromo-4-piperazin-1-ylbenzoic acid

Standard CAS: 1131594-67-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1131594-67-6
Multi CAS
No
Molecular Formula
C11H13BrN2O2
Molecular Weight
285.140000
Exact Mass
284.016040
SMILES
C1CN(CCN1)C2=C(C=C(C=C2)C(=O)O)Br
InChI
InChI=1S/C11H13BrN2O2/c12-9-7-8(11(15)16)1-2-10(9)14-5-3-13-4-6-14/h1-2,7,13H,3-6H2,(H,15,16)
InChIKey
KSTZCGSRVQMIAI-UHFFFAOYSA-N
Synonyms
3-bromo-4-(piperazin-1-yl)benzoic acid 3-bromo-4-piperazinobenzoic acid 3-bromo-4-piperazin-1-ylbenzoic acid 3-BROMO-4-(1-PIPERAZINYL)BENZOIC ACID MFCD11110935

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
66.18
TPSA
52.57

LogP / Solubility

WLOGP
1.56
MLOGP
1.38
XLogP3
-0.7
Consensus LogP
0.75
Log S (ESOL)
-2.73
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.02
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.05
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)
-3.35

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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