CAS RN: 10242-13-4
2-Oxo-6-methyl-2H-1-benzopyran-3-carboxylic acid
- Product code: SSC-003703
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
10242-13-4 / 6-methyl-2-oxochromene-3-carboxylic acid
2H-1-BENZOPYRAN-3-CARBOXYLIC ACID, 6-METHYL-2-OXO- | DTXSID00145066 | RefChem:1067537
Basic Information
CAS
10242-13-4
Multi CAS
No
Molecular Formula
C11H8O4
Molecular Weight
204.180000
Exact Mass
204.042259
SMILES
CC1=CC2=C(C=C1)OC(=O)C(=C2)C(=O)O
InChI
InChI=1S/C11H8O4/c1-6-2-3-9-7(4-6)5-8(10(12)13)11(14)15-9/h2-5H,1H3,(H,12,13)
InChIKey
FJICLQQBBFWGMZ-UHFFFAOYSA-N
Synonyms
2H-1-BENZOPYRAN-3-CARBOXYLIC ACID, 6-METHYL-2-OXO-
DTXSID00145066
RefChem:1067537
3-Carboxy-6-methylcoumarin
DTXCID0067557
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
10
Fraction Csp3
0.09
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
54.18
TPSA
67.51
LogP / Solubility
WLOGP
1.8
MLOGP
1.58
XLogP3
2.6
Consensus LogP
1.99
Log S (ESOL)
-2.67
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.53
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.6
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)
-2.69
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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