CAS RN: 77974-81-3
1H-Azepine-3-carboxylicacid,hexahydro-(9CI)
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251104 | 100mg / 250mg / 500mg | Out of stock | 1 business days | Inquiry |
- Product code: starshine_CAS77974-81-3
- Purity/Analytical Methods: >99.0%
77974-81-3 / azepane-3-carboxylic acid
Basic Information
CAS
77974-81-3
Multi CAS
Yes
Molecular Formula
C7H13NO2
Molecular Weight
143.180000
Exact Mass
143.094629
InChI
InChI=1S/C7H13NO2/c9-7(10)6-3-1-2-4-8-5-6/h6,8H,1-5H2,(H,9,10)
InChIKey
DXCWXFLBYQNTOP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
0.86
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
37.85
TPSA
49.33
LogP / Solubility
WLOGP
0.46
MLOGP
0.4
XLogP3
-2.5
Consensus LogP
-0.55
Log S (ESOL)
-0.95
Class (ESOL)
Very soluble
Log S (Ali)
-1.07
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.09
Class (SILICOS-IT)
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)
-3.27
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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