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CAS 1121596-45-9 4-[4-(tert-Butoxycarbonyl)piperazin-1-yl]-2-fluorobenzoic acid molecular structure lightbox
CAS RN: 1121596-45-9

4-[4-(tert-Butoxycarbonyl)piperazin-1-yl]-2-fluorobenzoic acid

  • Product code: SSC-012633
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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: 0.25g
  • 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 1121596-45-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ＞97% 0 Out of Stock Beijing Inquiry

1121596-45-9 / 2-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid

4-(4-(Tert-butoxycarbonyl)piperazin-1-yl)-2-fluorobenzoic acid | MFCD11872516 | 4-(4-Carboxy-3-fluoro-phenyl)-piperazine-1-carboxylic acid tert-butyl ester

Standard CAS: 1121596-45-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1121596-45-9
Multi CAS
No
Molecular Formula
C16H21FN2O4
Molecular Weight
324.350000
Exact Mass
324.148535
SMILES
CC(C)(C)OC(=O)N1CCN(CC1)C2=CC(=C(C=C2)C(=O)O)F
InChI
InChI=1S/C16H21FN2O4/c1-16(2,3)23-15(22)19-8-6-18(7-9-19)11-4-5-12(14(20)21)13(17)10-11/h4-5,10H,6-9H2,1-3H3,(H,20,21)
InChIKey
GMCDNRVWYLPHAM-UHFFFAOYSA-N
Synonyms
4-(4-(Tert-butoxycarbonyl)piperazin-1-yl)-2-fluorobenzoic acid MFCD11872516 4-(4-Carboxy-3-fluoro-phenyl)-piperazine-1-carboxylic acid tert-butyl ester 4-(4-Carboxy-3-fluorophenyl)-piperazine-1-carboxylic acid tert-butyl ester 2-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
83.38
TPSA
70.08

LogP / Solubility

WLOGP
2.58
MLOGP
2.29
XLogP3
2.3
Consensus LogP
2.39
Log S (ESOL)
-3.54
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.08
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.15
Class (SILICOS-IT)
Slightly 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)
-2.87

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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