CAS RN: 2835-82-7
DL-3-Aminobutyric acid
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS2835-82-7
- Purity/Analytical Methods: >99.0%
2835-82-7 / 3-aminobutanoic acid
Basic Information
CAS
2835-82-7
Multi CAS
Yes
Molecular Formula
C4H9NO2
Molecular Weight
103.120000
Exact Mass
103.063329
InChI
InChI=1S/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7)
InChIKey
OQEBBZSWEGYTPG-UHFFFAOYSA-N
Physical Properties
Melting Point
193.0 °C
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
7
Fraction Csp3
0.75
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
25.9
TPSA
63.32
LogP / Solubility
WLOGP
-0.19
MLOGP
-0.18
XLogP3
-3.1
Consensus LogP
-1.16
Log S (ESOL)
-0.23
Class (ESOL)
Very soluble
Log S (Ali)
-0.27
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.41
Class (SILICOS-IT)
Very 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)
-3.49
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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