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CAS 113880-81-2 Cyclohepta[c]pyrrol-4(2H)-one, 5,6,7,8-tetrahydro- molecular structure lightbox
CAS RN: 113880-81-2

Cyclohepta[c]pyrrol-4(2H)-one, 5,6,7,8-tetrahydro-

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260328 100mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: SSC-013858
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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 113880-81-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

113880-81-2 / 5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrol-4-one

5,6,7,8-Tetrahydrocyclohepta[c]pyrrol-4(2H)-one | 5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrol-4-one | MFCD19224491

Standard CAS: 113880-81-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
113880-81-2
Multi CAS
No
Molecular Formula
C9H11NO
Molecular Weight
149.190000
Exact Mass
149.084064
SMILES
C1CCC(=O)C2=CNC=C2C1
InChI
InChI=1S/C9H11NO/c11-9-4-2-1-3-7-5-10-6-8(7)9/h5-6,10H,1-4H2
InChIKey
SYCVQHYPPFTNAW-UHFFFAOYSA-N
Synonyms
5,6,7,8-Tetrahydrocyclohepta[c]pyrrol-4(2H)-one 5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrol-4-one MFCD19224491 Cyclohepta[c]pyrrol-4(2H)-one, 5,6,7,8-tetrahydro- 2H,4H,5H,6H,7H,8H-cyclohepta[c]pyrrol-4-one

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.44
H-bond acceptors
1
H-bond donors
1
Molar refractivity
42.68
TPSA
32.86

LogP / Solubility

WLOGP
1.92
MLOGP
1.69
XLogP3
1.4
Consensus LogP
1.67
Log S (ESOL)
-2.31
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.17
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.23
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)
-2.26

Drug-likeness / Medicinal Chemistry

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

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