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CAS 216392-66-4 1H-Pyrrolizine-7a(5H)-carboxylicacid,tetrahydro-3-oxo-(9CI) molecular structure lightbox
CAS RN: 216392-66-4

1H-Pyrrolizine-7a(5H)-carboxylicacid,tetrahydro-3-oxo-(9CI)

  • Product code: SSC-103677
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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: 0.1g, 0.25g, 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 216392-66-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Shenzhen Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

216392-66-4 / 5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylic acid

Standard CAS: 216392-66-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
216392-66-4
Multi CAS
No
Molecular Formula
C8H11NO3
Molecular Weight
169.180000
Exact Mass
169.073893
SMILES
C1CC2(CCC(=O)N2C1)C(=O)O
InChI
InChI=1S/C8H11NO3/c10-6-2-4-8(7(11)12)3-1-5-9(6)8/h1-5H2,(H,11,12)
InChIKey
VHTGIQCESNEYRT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.75
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
40.55
TPSA
57.61

LogP / Solubility

WLOGP
0.23
MLOGP
0.2
XLogP3
-0.3
Consensus LogP
0.04
Log S (ESOL)
-0.97
Class (ESOL)
Very soluble
Log S (Ali)
-1.11
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.07
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)
-3.59

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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