CAS RN: 330838-52-3
1-Cyclohexene-1-carboxylicacid,4-(aminomethyl)-(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.20260219 | 5mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS330838-52-3
- Purity/Analytical Methods: >99.0%
330838-52-3 / 4-(aminomethyl)cyclohexene-1-carboxylic acid
Basic Information
CAS
330838-52-3
Multi CAS
Yes
Molecular Formula
C8H13NO2
Molecular Weight
155.190000
Exact Mass
155.094629
InChI
InChI=1S/C8H13NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h3,6H,1-2,4-5,9H2,(H,10,11)
InChIKey
MZPZFPYJTSAQPX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.62
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
42.11
TPSA
63.32
LogP / Solubility
WLOGP
0.76
MLOGP
0.66
XLogP3
-2
Consensus LogP
-0.19
Log S (ESOL)
-1.15
Class (ESOL)
Soluble
Log S (Ali)
-1.38
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.54
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)
-3.13
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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