CAS RN: 10401-10-2
3-(3-hydroxyphenyl)-2-propynoic acid
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.20250321 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS10401-10-2
- Purity/Analytical Methods: >99.0%
10401-10-2 / 3-(3-hydroxyphenyl)prop-2-ynoic acid
3-(3-hydroxyphenyl)-2-propynoic acid | 3-(3-hydroxyphenyl)prop-2-ynoic acid | 3-(3-hydroxyphenyl)propiolic acid
Basic Information
CAS
10401-10-2
Multi CAS
No
Molecular Formula
C9H6O3
Molecular Weight
162.140000
Exact Mass
162.031694
SMILES
C1=CC(=CC(=C1)O)C#CC(=O)O
InChI
InChI=1S/C9H6O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6,10H,(H,11,12)
InChIKey
FQYMOUWEHRAVLI-UHFFFAOYSA-N
Synonyms
3-(3-hydroxyphenyl)-2-propynoic acid
3-(3-hydroxyphenyl)prop-2-ynoic acid
3-(3-hydroxyphenyl)propiolic acid
MFCD20639523
SCHEMBL27627934
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
42.62
TPSA
57.53
LogP / Solubility
WLOGP
0.83
MLOGP
0.72
XLogP3
1.7
Consensus LogP
1.08
Log S (ESOL)
-1.74
Class (ESOL)
Soluble
Log S (Ali)
-1.49
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.4
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)
-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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