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CAS 104676-09-7 Cyclohexanecarboxamide, 4-[(2,5-dihydro-2,5-dioxo-1H-pyrrol-1-yl)methyl]- molecular structure lightbox
CAS RN: 104676-09-7

Cyclohexanecarboxamide, 4-[(2,5-dihydro-2,5-dioxo-1H-pyrrol-1-yl)methyl]-

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260516 5g Out of stock 8-10 business days Inquiry
  • Product code: SSC-006424
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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
  • 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 104676-09-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 0 Out of Stock Shenzhen Inquiry

104676-09-7 / 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide

MCC | SCHEMBL744123 | orb1944698

Standard CAS: 104676-09-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
104676-09-7
Multi CAS
No
Molecular Formula
C12H16N2O3
Molecular Weight
236.270000
Exact Mass
236.116092
SMILES
C1CC(CCC1CN2C(=O)C=CC2=O)C(=O)N
InChI
InChI=1S/C12H16N2O3/c13-12(17)9-3-1-8(2-4-9)7-14-10(15)5-6-11(14)16/h5-6,8-9H,1-4,7H2,(H2,13,17)
InChIKey
IBLSXJXHUXUHIM-UHFFFAOYSA-N
Synonyms
MCC SCHEMBL744123 orb1944698 SCHEMBL16072051 MFCD33023408

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.58
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
60.5
TPSA
80.47

LogP / Solubility

WLOGP
0.2
MLOGP
0.18
XLogP3
-0.2
Consensus LogP
0.06
Log S (ESOL)
-1.23
Class (ESOL)
Soluble
Log S (Ali)
-1.64
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.72
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.02

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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