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CAS 444582-90-5 1-BOC-4-(2-CARBOXYPHENYL)PIPERAZINE molecular structure lightbox
CAS RN: 444582-90-5

1-BOC-4-(2-CARBOXYPHENYL)PIPERAZINE

  • Product code: SSC-152469
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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 444582-90-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

444582-90-5 / 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid

Standard CAS: 444582-90-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
444582-90-5
Multi CAS
No
Molecular Formula
C16H22N2O4
Molecular Weight
306.360000
Exact Mass
306.157957
InChI
InChI=1S/C16H22N2O4/c1-16(2,3)22-15(21)18-10-8-17(9-11-18)13-7-5-4-6-12(13)14(19)20/h4-7H,8-11H2,1-3H3,(H,19,20)
InChIKey
SSBZXKJSOFJQBW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
83.42
TPSA
70.08

LogP / Solubility

WLOGP
2.44
MLOGP
2.16
XLogP3
2.2
Consensus LogP
2.27
Log S (ESOL)
-3.35
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.84
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.92
Class (SILICOS-IT)
Poorly 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)
-2.86

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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