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CAS 158985-40-1 BenzaMide, N,N-diMethyl-4-(1-piperazinyl)- molecular structure lightbox
CAS RN: 158985-40-1

BenzaMide, N,N-diMethyl-4-(1-piperazinyl)-

  • Product code: SSC-067127
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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
  • 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 158985-40-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

158985-40-1 / N,N-dimethyl-4-piperazin-1-ylbenzamide;dihydrochloride

Standard CAS: 158985-40-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
158985-40-1
Multi CAS
No
Molecular Formula
C13H21Cl2N3O
Molecular Weight
306.230000
Exact Mass
305.106168
SMILES
CN(C)C(=O)C1=CC=C(C=C1)N2CCNCC2.Cl.Cl
InChI
InChI=1S/C13H19N3O.2ClH/c1-15(2)13(17)11-3-5-12(6-4-11)16-9-7-14-8-10-16;;/h3-6,14H,7-10H2,1-2H3;2*1H
InChIKey
PVKSKBYUVMVSKW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
84.04
TPSA
35.58

LogP / Solubility

WLOGP
1.64
MLOGP
1.46
XLogP3
1.64
Consensus LogP
1.58
Log S (ESOL)
-2.87
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.26
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.25
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)
-3.42

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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