[email protected]
CAS 119696-06-9 Pentacyclo[4.2.0.02,5.03,8.04,7]octanecarboxamide (9CI) molecular structure lightbox
CAS RN: 119696-06-9

Pentacyclo[4.2.0.02,5.03,8.04,7]octanecarboxamide (9CI)

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250901 500mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS119696-06-9
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

119696-06-9 / cubane-1-carboxamide

Cubane-1-carboxamide | cubanecarboxamide | Pentacyclo[4.2.0.02,5.03,8.04,7]octanecarboxamide (9CI)

Standard CAS: 119696-06-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
119696-06-9
Multi CAS
No
Molecular Formula
C9H9NO
Molecular Weight
147.170000
Exact Mass
147.068414
SMILES
C12C3C4C1C5C2C3C45C(=O)N
InChI
InChI=1S/C9H9NO/c10-8(11)9-5-2-1-3(5)7(9)4(1)6(2)9/h1-7H,(H2,10,11)
InChIKey
HOEPPTNNJKHFJL-UHFFFAOYSA-N
Synonyms
Cubane-1-carboxamide cubanecarboxamide Pentacyclo[4.2.0.02,5.03,8.04,7]octanecarboxamide (9CI) SCHEMBL4786328 DTXSID90444257

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.89
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
36.06
TPSA
43.09

LogP / Solubility

WLOGP
-0.16
MLOGP
-0.15
XLogP3
-0.4
Consensus LogP
-0.24
Log S (ESOL)
-0.59
Class (ESOL)
Very soluble
Log S (Ali)
-0.65
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.6
Class (SILICOS-IT)
Very 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)
-3.73

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

Customers Also Viewed

Get In Touch

Contact Us