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CAS 1210963-09-9 3,9-Diazabicyclo[4.2.1]nonan-4-one molecular structure lightbox
CAS RN: 1210963-09-9

3,9-Diazabicyclo[4.2.1]nonan-4-one

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250711 100mg / 500mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1210963-09-9
  • Purity/Analytical Methods: >99.0%
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1210963-09-9 / 3,9-diazabicyclo[4.2.1]nonan-4-one

3,9-diazabicyclo[4.2.1]nonan-4-one | cis-3,9-diazabicyclo[4.2.1]nonan-4-one | MFCD12755865

Standard CAS: 1210963-09-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1210963-09-9
Multi CAS
Yes
Molecular Formula
C7H12N2O
Molecular Weight
140.180000
Exact Mass
140.094963
SMILES
C1CC2CNC(=O)CC1N2
InChI
InChI=1S/C7H12N2O/c10-7-3-5-1-2-6(9-5)4-8-7/h5-6,9H,1-4H2,(H,8,10)
InChIKey
OJDDWFBNQVXOPZ-UHFFFAOYSA-N
Synonyms
3,9-diazabicyclo[4.2.1]nonan-4-one cis-3,9-diazabicyclo[4.2.1]nonan-4-one MFCD12755865 SCHEMBL10758711 DTXSID30672592

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.86
H-bond acceptors
2
H-bond donors
2
Molar refractivity
37.57
TPSA
41.13

LogP / Solubility

WLOGP
-0.37
MLOGP
-0.34
XLogP3
-0.6
Consensus LogP
-0.44
Log S (ESOL)
-0.47
Class (ESOL)
Very soluble
Log S (Ali)
-0.44
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.26
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)
-3.84

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5

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