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CAS 894853-99-7 ETHYL 1-BENZYL-HEXAHYDROPYRROLO[3,4-B]PYRROLE-5(1H)-CARBOXYLATE molecular structure lightbox
CAS RN: 894853-99-7

ETHYL 1-BENZYL-HEXAHYDROPYRROLO[3,4-B]PYRROLE-5(1H)-CARBOXYLATE

  • Product code: SSC-201467
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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: 5g, 0.25g, 1g, 0.1g
  • Available purity: ≥95%
  • Inventory rows with stock: 3
  • 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 894853-99-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 4 In Stock Shanghai Inquiry
0.25g ≥95% 3 In Stock Shanghai Inquiry
1g ≥95% 2 In Stock Beijing Inquiry
0.1g ≥95% 0 Out of Stock Hong Kong Inquiry

894853-99-7 / ethyl 1-benzyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate

Standard CAS: 894853-99-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
894853-99-7
Multi CAS
Yes
Molecular Formula
C16H22N2O2
Molecular Weight
274.360000
Exact Mass
274.168128
InChI
InChI=1S/C16H22N2O2/c1-2-20-16(19)18-11-14-8-9-17(15(14)12-18)10-13-6-4-3-5-7-13/h3-7,14-15H,2,8-12H2,1H3/t14-,15+/m0/s1
InChIKey
YPNVJYVXTBJLRR-LSDHHAIUSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
77.34
TPSA
32.78

LogP / Solubility

WLOGP
2.35
MLOGP
2.08
XLogP3
2.3
Consensus LogP
2.24
Log S (ESOL)
-3.05
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.51
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.75
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)
-2.73

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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