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CAS 1017782-79-4 5-(4-BOC-piperazino)-2-nitroanisole molecular structure lightbox
CAS RN: 1017782-79-4

5-(4-BOC-piperazino)-2-nitroanisole

  • Product code: SSC-002792
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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: ＞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 1017782-79-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

1017782-79-4 / tert-butyl 4-(3-methoxy-4-nitrophenyl)piperazine-1-carboxylate

5-(4-BOC-piperazino)-2-nitroanisole | tert-butyl 4-(3-methoxy-4-nitrophenyl)piperazine-1-carboxylate | tert-butyl 4-(3-methoxy-4-nitrophenyl)tetrahydro-1(2H)-pyrazinecarboxylate

Standard CAS: 1017782-79-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1017782-79-4
Multi CAS
No
Molecular Formula
C16H23N3O5
Molecular Weight
337.370000
Exact Mass
337.163771
SMILES
CC(C)(C)OC(=O)N1CCN(CC1)C2=CC(=C(C=C2)[N+](=O)[O-])OC
InChI
InChI=1S/C16H23N3O5/c1-16(2,3)24-15(20)18-9-7-17(8-10-18)12-5-6-13(19(21)22)14(11-12)23-4/h5-6,11H,7-10H2,1-4H3
InChIKey
ANJMFNJMNNJGRU-UHFFFAOYSA-N
Synonyms
5-(4-BOC-piperazino)-2-nitroanisole tert-butyl 4-(3-methoxy-4-nitrophenyl)piperazine-1-carboxylate tert-butyl 4-(3-methoxy-4-nitrophenyl)tetrahydro-1(2H)-pyrazinecarboxylate MFCD09972251 1-Piperazinecarboxylic acid, 4-(3-methoxy-4-nitrophenyl)-, 1,1-dimethylethyl ester

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
3
H-bond acceptors
6
Molar refractivity
89.67
TPSA
85.15

LogP / Solubility

WLOGP
2.66
MLOGP
2.36
XLogP3
2.5
Consensus LogP
2.51
Log S (ESOL)
-3.59
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.25
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.42
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
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
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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