![CAS 86321-29-1 3-[3-Methoxy-4-(sulfooxy)phenyl]-2-propenoic Acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/86321-29-1.gif)
CAS RN: 86321-29-1
3-[3-Methoxy-4-(sulfooxy)phenyl]-2-propenoic Acid
Product Availability
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5 package records5 with current stock1 grade group
- Product code: starshine_CAS86321-29-1
- Purity/Analytical Methods: >99.0%
86321-29-1 / 3-(3-methoxy-4-sulfooxyphenyl)prop-2-enoic acid
Basic Information
CAS
86321-29-1
Multi CAS
Yes
Molecular Formula
C10H10O7S
Molecular Weight
274.250000
Exact Mass
274.014724
InChI
InChI=1S/C10H10O7S/c1-16-9-6-7(3-5-10(11)12)2-4-8(9)17-18(13,14)15/h2-6H,1H3,(H,11,12)(H,13,14,15)/b5-3+
InChIKey
PZPATWACAAOHTJ-HWKANZROSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.1
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
2
Molar refractivity
61.84
TPSA
110.13
LogP / Solubility
WLOGP
0.97
MLOGP
0.87
XLogP3
0.9
Consensus LogP
0.91
Log S (ESOL)
-2.07
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.51
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.85
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
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)
-3.7
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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