CAS RN: 116823-32-6
Cyclobutanecarboxylic acid, 1-amino-3-(hydroxymethyl)-, trans- (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.20260510 | 100mg / 250mg / 500mg | Out of stock | 1 business days | Inquiry |
- Product code: starshine_CAS116823-32-6
- Purity/Analytical Methods: >99.0%
116823-32-6 / 1-amino-3-(hydroxymethyl)cyclobutane-1-carboxylic acid
1-amino-3-(hydroxymethyl)cyclobutane-1-carboxylic acid | trans-1-amino-3-(hydroxymethyl)cyclobutane-1-carboxylic acid | 1-Amino-3-(hydroxymethyl)cyclobutanecarboxylic acid
Basic Information
CAS
116823-32-6
Multi CAS
Yes
Molecular Formula
C6H11NO3
Molecular Weight
145.160000
Exact Mass
145.073893
SMILES
C1C(CC1(C(=O)O)N)CO
InChI
InChI=1S/C6H11NO3/c7-6(5(9)10)1-4(2-6)3-8/h4,8H,1-3,7H2,(H,9,10)
InChIKey
URCBHRLIPUAWTF-UHFFFAOYSA-N
Synonyms
1-amino-3-(hydroxymethyl)cyclobutane-1-carboxylic acid
trans-1-amino-3-(hydroxymethyl)cyclobutane-1-carboxylic acid
1-Amino-3-(hydroxymethyl)cyclobutanecarboxylic acid
MFCD24498278
trans-1-Amino-3-(hydroxymethyl)cyclobutanecarboxylic acid
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
0.83
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
3
Molar refractivity
34.36
TPSA
83.55
LogP / Solubility
WLOGP
-0.83
MLOGP
-0.74
XLogP3
-3.5
Consensus LogP
-1.69
Log S (ESOL)
-0.09
Class (ESOL)
Very soluble
Log S (Ali)
-0.15
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.16
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.19
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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