CAS RN: 1421-63-2
2′,4′,5′-Trihydroxybutyrophenone
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.20250225 | 25mg / 100mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1421-63-2
- Purity/Analytical Methods: >99.0%
1421-63-2 / 1-(2,4,5-trihydroxyphenyl)butan-1-one
Basic Information
CAS
1421-63-2
Multi CAS
No
Molecular Formula
C10H12O4
Molecular Weight
196.200000
Exact Mass
196.073559
SMILES
CCCC(=O)C1=CC(=C(C=C1O)O)O
InChI
InChI=1S/C10H12O4/c1-2-3-7(11)6-4-9(13)10(14)5-8(6)12/h4-5,12-14H,2-3H2,1H3
InChIKey
SRUQARLMFOLRDN-UHFFFAOYSA-N
Physical Properties
Melting Point
149-153 °C
151 - 153 °C
Physical Description
Yellow-tan solid; [HSDB] Slightly yellow powder;
Solid
Appearance
YELLOW-TAN CRYSTALS
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
3
Molar refractivity
50.67
TPSA
77.76
LogP / Solubility
WLOGP
1.79
MLOGP
1.57
XLogP3
1.9
Consensus LogP
1.75
Log S (ESOL)
-2.3
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.46
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.78
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)
-2.65
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
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
Precautionary Statement Codes
P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501
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