![CAS 1932110-29-6 (1R,6S)-3-Methyl-3,7-diazabicyclo[4.2.0]octane molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB62603759.gif)
CAS RN: 1932110-29-6
(1R,6S)-3-Methyl-3,7-diazabicyclo[4.2.0]octane
- Product code: SSC-090396
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, 0.25g, 1g
- Available purity: >97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
1932110-29-6 / (1R,6S)-3-methyl-3,7-diazabicyclo[4.2.0]octane
Basic Information
CAS
1932110-29-6
Multi CAS
No
Molecular Formula
C7H14N2
Molecular Weight
126.200000
Exact Mass
126.115698
SMILES
CN1CC[C@H]2[C@@H](C1)CN2
InChI
InChI=1S/C7H14N2/c1-9-3-2-7-6(5-9)4-8-7/h6-8H,2-5H2,1H3/t6-,7+/m1/s1
InChIKey
AWWQFCRPACWRGB-RQJHMYQMSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
37.39
TPSA
15.27
LogP / Solubility
WLOGP
-0.09
MLOGP
-0.09
XLogP3
0.1
Consensus LogP
-0.03
Log S (ESOL)
-0.57
Class (ESOL)
Very soluble
Log S (Ali)
-0.53
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.41
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)
-3.55
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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