CAS RN: 432025-97-3
5-Ethynylisophthalic acid
Product Availability
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9 package records8 with current stock2 grade groups
- Product code: starshine_CAS432025-97-3
- Purity/Analytical Methods: >99.0%
432025-97-3 / 5-ethynylbenzene-1,3-dicarboxylic acid
Basic Information
CAS
432025-97-3
Multi CAS
No
Molecular Formula
C10H6O4
Molecular Weight
190.150000
Exact Mass
190.026609
InChI
InChI=1S/C10H6O4/c1-2-6-3-7(9(11)12)5-8(4-6)10(13)14/h1,3-5H,(H,11,12)(H,13,14)
InChIKey
XKEUZQRIANAGPB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
48.3
TPSA
74.6
LogP / Solubility
WLOGP
1.06
MLOGP
0.94
XLogP3
1.2
Consensus LogP
1.07
Log S (ESOL)
-1.87
Class (ESOL)
Soluble
Log S (Ali)
-1.89
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.02
Class (SILICOS-IT)
Moderately 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)
-3.12
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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