CAS RN: 109598-98-3
3-(3,4-dimethoxyphenyl)-7-hydroxy-2H-chromen-2-one
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250131 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS109598-98-3
- Purity/Analytical Methods: >99.0%
109598-98-3 / 3-(3,4-dimethoxyphenyl)-7-hydroxychromen-2-one
3-(3,4-dimethoxyphenyl)-7-hydroxy-2H-chromen-2-one | 3-(3,4-dimethoxyphenyl)-7-hydroxychromen-2-one | MFCD02660670
Basic Information
CAS
109598-98-3
Multi CAS
No
Molecular Formula
C17H14O5
Molecular Weight
298.290000
Exact Mass
298.084124
SMILES
COC1=C(C=C(C=C1)C2=CC3=C(C=C(C=C3)O)OC2=O)OC
InChI
InChI=1S/C17H14O5/c1-20-14-6-4-10(8-16(14)21-2)13-7-11-3-5-12(18)9-15(11)22-17(13)19/h3-9,18H,1-2H3
InChIKey
DEMDRGFMSDURSV-UHFFFAOYSA-N
Synonyms
3-(3,4-dimethoxyphenyl)-7-hydroxy-2H-chromen-2-one
3-(3,4-dimethoxyphenyl)-7-hydroxychromen-2-one
MFCD02660670
3(3',4'-Dimethoxyphenyl)-7-hydroxycoumarin
MLS001167028
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
16
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
82.69
TPSA
68.9
LogP / Solubility
WLOGP
3.18
MLOGP
2.81
XLogP3
3.1
Consensus LogP
3.03
Log S (ESOL)
-4.03
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.3
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.6
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.28
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
