CAS RN: 145618-11-7
Cyclohexaneacetic acid, a-aMino-, Methyl ester, (S)-
- Product code: SSC-056897
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g
- Available purity: >95%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
145618-11-7 / methyl (2S)-2-amino-2-cyclohexylacetate
Basic Information
CAS
145618-11-7
Multi CAS
No
Molecular Formula
C9H17NO2
Molecular Weight
171.240000
Exact Mass
171.125929
SMILES
COC(=O)[C@H](C1CCCCC1)N
InChI
InChI=1S/C9H17NO2/c1-12-9(11)8(10)7-5-3-2-4-6-7/h7-8H,2-6,10H2,1H3/t8-/m0/s1
InChIKey
UUSVVDQFPGXFTQ-QMMMGPOBSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.89
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
46.57
TPSA
52.32
LogP / Solubility
WLOGP
1.07
MLOGP
0.94
XLogP3
1.6
Consensus LogP
1.2
Log S (ESOL)
-1.44
Class (ESOL)
Soluble
Log S (Ali)
-1.73
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.9
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)
-3.01
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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