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: 10g
- 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.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 10g | ＞97% | 0 Out of Stock | Beijing | Inquiry |
107020-80-4 / 2-acetamido-2-cyclohexylacetic acid
2-Acetamido-2-cyclohexylacetic acid | N-acetyl-DL-cyclohexylglycine | MFCD11046379
Basic Information
CAS
107020-80-4
Multi CAS
No
Molecular Formula
C10H17NO3
Molecular Weight
199.250000
Exact Mass
199.120843
SMILES
CC(=O)NC(C1CCCCC1)C(=O)O
InChI
InChI=1S/C10H17NO3/c1-7(12)11-9(10(13)14)8-5-3-2-4-6-8/h8-9H,2-6H2,1H3,(H,11,12)(H,13,14)
InChIKey
CVVVAKVOCWNDLJ-UHFFFAOYSA-N
Synonyms
2-Acetamido-2-cyclohexylacetic acid
N-acetyl-DL-cyclohexylglycine
MFCD11046379
N-acetyl-2-cyclohexylglycine
2-Acetamido-2-cyclohexylaceticacid
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.8
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
51.82
TPSA
66.4
LogP / Solubility
WLOGP
1.16
MLOGP
1.02
XLogP3
1.5
Consensus LogP
1.23
Log S (ESOL)
-1.61
Class (ESOL)
Soluble
Log S (Ali)
-2.03
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.27
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)
-3.11
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
