CAS RN: 17386-89-9
1-(3,4-Dihydroxyphenyl)butan-1-one
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.20250915 | 100mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS17386-89-9
- Purity/Analytical Methods: >99.0%
17386-89-9 / 1-(3,4-dihydroxyphenyl)butan-1-one
Basic Information
CAS
17386-89-9
Multi CAS
No
Molecular Formula
C10H12O3
Molecular Weight
180.200000
Exact Mass
180.078644
SMILES
CCCC(=O)C1=CC(=C(C=C1)O)O
InChI
InChI=1S/C10H12O3/c1-2-3-8(11)7-4-5-9(12)10(13)6-7/h4-6,12-13H,2-3H2,1H3
InChIKey
NLERVTXJOGYIKC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
49.01
TPSA
57.53
LogP / Solubility
WLOGP
2.08
MLOGP
1.83
XLogP3
1.7
Consensus LogP
1.87
Log S (ESOL)
-2.41
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.54
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.92
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)
-2.34
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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