CAS RN: 131652-35-2
No
Product Availability
Choose a grade to view its available package options.
2 package records0 with current stock2 grade groups
- Product code: starshine_CAS131652-35-2
- Purity/Analytical Methods: >99.0%
131652-35-2 / 8-(1-chloro-2-hydroxy-3-methylbut-3-enyl)-7-methoxychromen-2-one
Basic Information
CAS
131652-35-2
Multi CAS
No
Molecular Formula
C15H15ClO4
Molecular Weight
294.730000
Exact Mass
294.065887
SMILES
CC(=C)C(C(C1=C(C=CC2=C1OC(=O)C=C2)OC)Cl)O
InChI
InChI=1S/C15H15ClO4/c1-8(2)14(18)13(16)12-10(19-3)6-4-9-5-7-11(17)20-15(9)12/h4-7,13-14,18H,1H2,2-3H3
InChIKey
HROGOCUMIJWOHN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
10
Fraction Csp3
0.27
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
78.45
TPSA
59.67
LogP / Solubility
WLOGP
3.02
MLOGP
2.67
XLogP3
2.9
Consensus LogP
2.86
Log S (ESOL)
-3.68
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.16
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.56
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)
-2.37
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
Customers Also Viewed
-
1-Methyl-1H-imidazole-2-acetic Acid Hydrochloride
- CAS RN: 131654-57-4
- Product Code: SSC-038796
-
-
-
-
Benzaldehyde, 4,4′-[1,4-phenylenebis[(4-Methylphenyl)iMino]]bis-
- CAS RN: 131660-39-4
- Product Code: starshine_CAS131660-39-4
- Purity/Analytical method: >99.0%
-
![CAS 131660-39-4 Benzaldehyde, 4,4′-[1,4-phenylenebis[(4-Methylphenyl)iMino]]bis- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/131660-39-4.gif)
