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CAS 1197193-06-8 3-Chloro-4-piperazinobenzoic Acid molecular structure lightbox
CAS RN: 1197193-06-8

3-Chloro-4-piperazinobenzoic Acid

  • Product code: SSC-020414
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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, 5g
  • Available purity: >97%
  • 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 1197193-06-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >97% 0 Out of Stock Shanghai Inquiry
5g >97% 0 Out of Stock Shenzhen Inquiry

1197193-06-8 / 3-chloro-4-piperazin-1-ylbenzoic acid

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

Standard CAS: 1197193-06-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1197193-06-8
Multi CAS
No
Molecular Formula
C11H13ClN2O2
Molecular Weight
240.680000
Exact Mass
240.066555
SMILES
C1CN(CCN1)C2=C(C=C(C=C2)C(=O)O)Cl
InChI
InChI=1S/C11H13ClN2O2/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
IXUFWLAEWINGMN-UHFFFAOYSA-N
Synonyms
3-chloro-4-piperazinobenzoic acid 3-Chloro-4-(piperazin-1-yl)benzoic acid 3-chloro-4-piperazin-1-ylbenzoic acid MFCD13191624 3-chloro-4-piperazin-1-yl-benzoic acid

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
63.49
TPSA
52.57

LogP / Solubility

WLOGP
1.45
MLOGP
1.28
XLogP3
-0.7
Consensus LogP
0.68
Log S (ESOL)
-2.39
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.58
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.67
Class (SILICOS-IT)
Moderately 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)
-3.16

Drug-likeness / Medicinal Chemistry

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

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