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CAS 1121599-68-5 1-Piperazinecarboxylic acid, 4-[3-fluoro-4-(methoxycarbonyl)phenyl]-, 1,1-dimethylethyl ester molecular structure lightbox
CAS RN: 1121599-68-5

1-Piperazinecarboxylic acid, 4-[3-fluoro-4-(methoxycarbonyl)phenyl]-, 1,1-dimethylethyl ester

  • Product code: SSC-012636
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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 1121599-68-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1121599-68-5 / tert-butyl 4-(3-fluoro-4-methoxycarbonylphenyl)piperazine-1-carboxylate

tert-butyl 4-(3-fluoro-4-(methoxycarbonyl)phenyl)piperazine-1-carboxylate | Methyl 4-(4-Boc-1-piperazinyl)-2-fluorobenzoate | MFCD11872653

Standard CAS: 1121599-68-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1121599-68-5
Multi CAS
No
Molecular Formula
C17H23FN2O4
Molecular Weight
338.400000
Exact Mass
338.164185
SMILES
CC(C)(C)OC(=O)N1CCN(CC1)C2=CC(=C(C=C2)C(=O)OC)F
InChI
InChI=1S/C17H23FN2O4/c1-17(2,3)24-16(22)20-9-7-19(8-10-20)12-5-6-13(14(18)11-12)15(21)23-4/h5-6,11H,7-10H2,1-4H3
InChIKey
NMDDJFNUMNDIJQ-UHFFFAOYSA-N
Synonyms
tert-butyl 4-(3-fluoro-4-(methoxycarbonyl)phenyl)piperazine-1-carboxylate Methyl 4-(4-Boc-1-piperazinyl)-2-fluorobenzoate MFCD11872653 tert-butyl 4-(3-fluoro-4-methoxycarbonylphenyl)piperazine-1-carboxylate tert-?Butyl 4-?(3-?fluoro-?4-?(methoxycarbonyl)?phenyl)?piperazine-?1-?carboxylate

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
87.76
TPSA
59.08

LogP / Solubility

WLOGP
2.67
MLOGP
2.37
XLogP3
2.7
Consensus LogP
2.58
Log S (ESOL)
-3.67
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.26
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.32
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)
-2.89

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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