![CAS 104196-69-2 2H-1-Benzopyran-2-one, 7,8-dimethoxy-5-[(3-methyl-2-buten-1-yl)oxy]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/104196-69-2(2).gif)
CAS RN: 104196-69-2
2H-1-Benzopyran-2-one, 7,8-dimethoxy-5-[(3-methyl-2-buten-1-yl)oxy]-
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS104196-69-2
- Purity/Analytical Methods: >99.0%
104196-69-2 / 7,8-dimethoxy-5-(3-methylbut-2-enoxy)chromen-2-one
artanin | 5,7-Dimethoxy-8-(3-methylbut-2-enoxy)chromen-2-one | RefChem:114224
Basic Information
CAS
104196-69-2
Multi CAS
Yes
Molecular Formula
C16H18O5
Molecular Weight
290.310000
Exact Mass
290.115424
SMILES
CC(=CCOC1=CC(=C(C2=C1C=CC(=O)O2)OC)OC)C
InChI
InChI=1S/C16H18O5/c1-10(2)7-8-20-12-9-13(18-3)16(19-4)15-11(12)5-6-14(17)21-15/h5-7,9H,8H2,1-4H3
InChIKey
KIYFGGPRMMLFHK-UHFFFAOYSA-N
Synonyms
artanin
5,7-Dimethoxy-8-(3-methylbut-2-enoxy)chromen-2-one
RefChem:114224
5,7-Dimethoxy-8-[(3-methyl-2-buten-1-yl)oxy]-2H-1-benzopyran-2-one
2H-1-Benzopyran-2-one, 5,7-dimethoxy-8-[(3-methyl-2-butenyl)oxy]-
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
10
Fraction Csp3
0.31
Rotatable bonds
5
H-bond acceptors
5
Molar refractivity
80.51
TPSA
57.9
LogP / Solubility
WLOGP
3.16
MLOGP
2.79
XLogP3
3.3
Consensus LogP
3.08
Log S (ESOL)
-3.65
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.22
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.77
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)
-2.25
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
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