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CAS 128758-05-4 1-PHENYLOCTAHYDROPYRROLO[3,4-B]PYRROLE molecular structure lightbox
CAS RN: 128758-05-4

1-PHENYLOCTAHYDROPYRROLO[3,4-B]PYRROLE

  • Product code: SSC-035942
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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 128758-05-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Hong Kong Inquiry

128758-05-4 / 1-phenyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole

Standard CAS: 128758-05-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
128758-05-4
Multi CAS
No
Molecular Formula
C12H16N2
Molecular Weight
188.270000
Exact Mass
188.131349
SMILES
C1CN(C2C1CNC2)C3=CC=CC=C3
InChI
InChI=1S/C12H16N2/c1-2-4-11(5-3-1)14-7-6-10-8-13-9-12(10)14/h1-5,10,12-13H,6-9H2
InChIKey
LCNJZWFCHJIHFG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
58.55
TPSA
15.27

LogP / Solubility

WLOGP
1.48
MLOGP
1.31
XLogP3
1.8
Consensus LogP
1.53
Log S (ESOL)
-2.19
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.18
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.24
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.81

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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