[email protected]
CAS 1784831-22-6 tert-Butyl 3-bromo-4,6-dihydropyrrolo[3,4-c]pyrazole-5(2H)-carboxylate molecular structure lightbox
CAS RN: 1784831-22-6

tert-Butyl 3-bromo-4,6-dihydropyrrolo[3,4-c]pyrazole-5(2H)-carboxylate

  • Product code: SSC-079243
GET A QUOTE
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: 0.1g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
Request Bulk Quote

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 1784831-22-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ＞97% 0 Out of Stock Hong Kong Inquiry

1784831-22-6 / tert-butyl 3-bromo-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate

Standard CAS: 1784831-22-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1784831-22-6
Multi CAS
No
Molecular Formula
C10H14BrN3O2
Molecular Weight
288.140000
Exact Mass
287.026940
SMILES
CC(C)(C)OC(=O)N1CC2=C(C1)NN=C2Br
InChI
InChI=1S/C10H14BrN3O2/c1-10(2,3)16-9(15)14-4-6-7(5-14)12-13-8(6)11/h4-5H2,1-3H3,(H,12,13)
InChIKey
KGQAIHPYYHKKMN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
5
Fraction Csp3
0.6
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
61.77
TPSA
58.22

LogP / Solubility

WLOGP
2.42
MLOGP
2.14
XLogP3
1.5
Consensus LogP
2.02
Log S (ESOL)
-3.38
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.67
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.54
Class (SILICOS-IT)
Poorly 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)
-2.76

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

Customers Also Viewed

Get In Touch

Contact Us