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CAS 76697-00-2 5-Ethoxy-2-phenyl-3,4-dihydro-2H-pyrrole molecular structure lightbox
CAS RN: 76697-00-2

5-Ethoxy-2-phenyl-3,4-dihydro-2H-pyrrole

  • Product code: SSC-186121
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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: 1g, 0.25g, 0.1g, 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 2
  • 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 76697-00-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 5 In Stock Beijing Inquiry
0.25g ≥95% 3 In Stock Shenzhen Inquiry
0.1g ≥95% 0 Out of Stock Beijing Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

76697-00-2 / 5-ethoxy-2-phenyl-3,4-dihydro-2H-pyrrole

Standard CAS: 76697-00-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
76697-00-2
Multi CAS
No
Molecular Formula
C12H15NO
Molecular Weight
189.250000
Exact Mass
189.115364
InChI
InChI=1S/C12H15NO/c1-2-14-12-9-8-11(13-12)10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3
InChIKey
PCXJSTIQSRKSIN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
57.48
TPSA
21.59

LogP / Solubility

WLOGP
2.96
MLOGP
2.6
XLogP3
2.2
Consensus LogP
2.59
Log S (ESOL)
-3.06
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.25
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.58
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.78

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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