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CAS 113089-36-4 1H-Pyrrolizine-7a(5H)-carbonitrile,tetrahydro-3-oxo-(9CI) molecular structure lightbox
CAS RN: 113089-36-4

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

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4 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260115 100mg In stock Shanghai Inquiry
Batchno.20251216 100mg / 250mg Out of stock 5-7 business days Inquiry
Batchno.20250829 1g Out of stock Inquiry
Batchno.20250220 250mg In stock Shenzhen Inquiry
  • Product code: starshine_CAS113089-36-4
  • Purity/Analytical Methods: >99.0%
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113089-36-4 / 5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carbonitrile

3-Oxohexahydro-1H-pyrrolizine-7a-carbonitrile | 1H-Pyrrolizine-7a(5H)-carbonitrile,tetrahydro-3-oxo-(9CI) | 5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carbonitrile

Standard CAS: 113089-36-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
113089-36-4
Multi CAS
No
Molecular Formula
C8H10N2O
Molecular Weight
150.180000
Exact Mass
150.079313
SMILES
C1CC2(CCC(=O)N2C1)C#N
InChI
InChI=1S/C8H10N2O/c9-6-8-3-1-5-10(8)7(11)2-4-8/h1-5H2
InChIKey
BZGMLYBFFFPAPS-UHFFFAOYSA-N
Synonyms
3-Oxohexahydro-1H-pyrrolizine-7a-carbonitrile 1H-Pyrrolizine-7a(5H)-carbonitrile,tetrahydro-3-oxo-(9CI) 5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carbonitrile MFCD28960645 BS-51184

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.75
H-bond acceptors
2
Molar refractivity
38.53
TPSA
44.1

LogP / Solubility

WLOGP
0.66
MLOGP
0.58
XLogP3
-0.1
Consensus LogP
0.38
Log S (ESOL)
-1.19
Class (ESOL)
Soluble
Log S (Ali)
-1.27
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.19
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)
-3.16

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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