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CAS 851376-80-2 2,3,4,5,7,8-HEXAHYDRO-3-OXO-PYRAZOLO[3,4-D]AZEPINE-6(1H)-CARBOXYLIC ACID, T-BUTYL ESTER molecular structure lightbox
CAS RN: 851376-80-2

2,3,4,5,7,8-HEXAHYDRO-3-OXO-PYRAZOLO[3,4-D]AZEPINE-6(1H)-CARBOXYLIC ACID, T-BUTYL ESTER

  • Product code: SSC-193275
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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 851376-80-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

851376-80-2 / tert-butyl 3-oxo-1,2,4,5,7,8-hexahydropyrazolo[3,4-d]azepine-6-carboxylate

Standard CAS: 851376-80-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
851376-80-2
Multi CAS
No
Molecular Formula
C12H19N3O3
Molecular Weight
253.300000
Exact Mass
253.142641
InChI
InChI=1S/C12H19N3O3/c1-12(2,3)18-11(17)15-6-4-8-9(5-7-15)13-14-10(8)16/h4-7H2,1-3H3,(H2,13,14,16)
InChIKey
QZPVVPZGJVEPIG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
5
Fraction Csp3
0.67
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
66.63
TPSA
78.19

LogP / Solubility

WLOGP
1.04
MLOGP
0.92
XLogP3
0.9
Consensus LogP
0.95
Log S (ESOL)
-2.27
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.39
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.17
Class (SILICOS-IT)
Moderately 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)
-3.53

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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