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CAS 169692-94-8 2-METHYL-2-PROPANYL 3,4,5,6-TETRAHYDROPYRROLO[3,4-C]PYRROLE-2(1H)-CARBOXYLATE molecular structure lightbox
CAS RN: 169692-94-8

2-METHYL-2-PROPANYL 3,4,5,6-TETRAHYDROPYRROLO[3,4-C]PYRROLE-2(1H)-CARBOXYLATE

  • Product code: SSC-074293
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g, 5g
  • Available purity: >95%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 169692-94-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 5 In Stock Shenzhen Inquiry
0.25g >95% 5 In Stock Hong Kong Inquiry
1g >95% 3 In Stock Shenzhen Inquiry
5g >95% 1 In Stock Shanghai Inquiry

169692-94-8 / tert-butyl 2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate

Standard CAS: 169692-94-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
169692-94-8
Multi CAS
No
Molecular Formula
C11H18N2O2
Molecular Weight
210.270000
Exact Mass
210.136828
SMILES
CC(C)(C)OC(=O)N1CC2=C(C1)CNC2
InChI
InChI=1S/C11H18N2O2/c1-11(2,3)15-10(14)13-6-8-4-12-5-9(8)7-13/h12H,4-7H2,1-3H3
InChIKey
OXUPNVQFTWUSGY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.73
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
57.7
TPSA
41.57

LogP / Solubility

WLOGP
1.14
MLOGP
1
XLogP3
-0.6
Consensus LogP
0.51
Log S (ESOL)
-1.86
Class (ESOL)
Soluble
Log S (Ali)
-2.11
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.97
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.2

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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