[email protected]
CAS 104871-04-7 dl-Aloesol molecular structure lightbox
CAS RN: 104871-04-7

dl-Aloesol

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250524 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS104871-04-7
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

104871-04-7 / 7-hydroxy-2-(2-hydroxypropyl)-5-methylchromen-4-one

Aloesol | 7-hydroxy-2-(2-hydroxypropyl)-5-methylchromen-4-one | 7-hydroxy-2-(2-hydroxypropyl)-5-methyl-4H-chromen-4-one

Standard CAS: 104871-04-7 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
104871-04-7
Multi CAS
Yes
Molecular Formula
C13H14O4
Molecular Weight
234.250000
Exact Mass
234.089209
SMILES
CC1=CC(=CC2=C1C(=O)C=C(O2)CC(C)O)O
InChI
InChI=1S/C13H14O4/c1-7-3-9(15)5-12-13(7)11(16)6-10(17-12)4-8(2)14/h3,5-6,8,14-15H,4H2,1-2H3
InChIKey
ZYCNQWOKCMJKEZ-UHFFFAOYSA-N
Synonyms
Aloesol 7-hydroxy-2-(2-hydroxypropyl)-5-methylchromen-4-one 7-hydroxy-2-(2-hydroxypropyl)-5-methyl-4H-chromen-4-one RefChem:110961 dl-Aloesol

Physical Properties

Melting Point
187.5 - 189 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
10
Fraction Csp3
0.31
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
64.27
TPSA
70.67

LogP / Solubility

WLOGP
1.73
MLOGP
1.53
XLogP3
1.6
Consensus LogP
1.62
Log S (ESOL)
-2.69
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.73
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.86
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.92

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

Customers Also Viewed

Get In Touch

Contact Us