CAS RN: 9007-16-3
POLY(ACRYLIC ACID)
Product Availability
Available package options are listed below.
3 package records3 with current stock
- Product code: starshine_CAS9007-16-3
- Purity/Analytical Methods: >99.0%
9007-16-3 / 2-methylbutanoic acid
Basic Information
CAS
9007-16-3
Multi CAS
No
Molecular Formula
C5H10O2
Molecular Weight
102.130000
Exact Mass
102.068080
InChI
InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)
InChIKey
WLAMNBDJUVNPJU-UHFFFAOYSA-N
Physical Properties
Boiling Point
176.00 to 177.00 °C. @ 760.00 mm Hg
Density
0.932-0.936
Physical Description
Liquid
Solid
colourless to pale yellow liquid
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
7
Fraction Csp3
0.8
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
27.09
TPSA
37.3
LogP / Solubility
WLOGP
1.12
MLOGP
0.97
XLogP3
1.2
Consensus LogP
1.1
Log S (ESOL)
-1.04
Class (ESOL)
Soluble
Log S (Ali)
-1.2
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.49
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)
-2.55
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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