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CAS 2107836-53-1 1,4,5,6,7,8-Hexahydro-cyclohepta[b]pyrrole-2-carboxylic acid ethyl ester molecular structure lightbox
CAS RN: 2107836-53-1

1,4,5,6,7,8-Hexahydro-cyclohepta[b]pyrrole-2-carboxylic acid ethyl ester

  • Product code: SSC-100480
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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: ＞97%
  • 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 2107836-53-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

2107836-53-1 / ethyl 1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrole-2-carboxylate

Standard CAS: 2107836-53-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2107836-53-1
Multi CAS
No
Molecular Formula
C12H17NO2
Molecular Weight
207.270000
Exact Mass
207.125929
SMILES
CCOC(=O)C1=CC2=C(N1)CCCCC2
InChI
InChI=1S/C12H17NO2/c1-2-15-12(14)11-8-9-6-4-3-5-7-10(9)13-11/h8,13H,2-7H2,1H3
InChIKey
AGGVUKQHUDLYRA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
5
Fraction Csp3
0.58
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
58.01
TPSA
42.09

LogP / Solubility

WLOGP
2.46
MLOGP
2.17
XLogP3
3
Consensus LogP
2.54
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.04
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.29
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)
-2.24

Drug-likeness / Medicinal Chemistry

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

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