CAS RN: 27817-35-2
hexahydro-1H-azepine-1-carbonyl chloride
Product Availability
Choose a grade to view its available package options.
5 package records5 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20251226 | 1g / 5g / 25g | Confirm by inquiry | Shanghai | 8-10 business days | Inquiry |
- Product code: starshine_CAS27817-35-2
- Purity/Analytical Methods: >99.0%
27817-35-2 / azepane-1-carbonyl chloride
Basic Information
CAS
27817-35-2
Multi CAS
Yes
Molecular Formula
C7H12CLNO
Molecular Weight
161.630000
Exact Mass
161.060742
InChI
InChI=1S/C7H12ClNO/c8-7(10)9-5-3-1-2-4-6-9/h1-6H2
InChIKey
VCZFCDMBZCEPFV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
0.86
H-bond acceptors
1
Molar refractivity
41.29
TPSA
20.31
LogP / Solubility
WLOGP
2.22
MLOGP
1.95
XLogP3
2
Consensus LogP
2.06
Log S (ESOL)
-2.24
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.49
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.55
Class (SILICOS-IT)
Moderately 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)
-2.13
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
