CAS RN: 2445-83-2
7-Methylcoumarin
Product Availability
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2 package records2 with current stock1 grade group
- Product code: SSC-118938
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: 25g, 100g
- Available purity: ≥98%
- 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.
2445-83-2 / 7-methylchromen-2-one
Basic Information
CAS
2445-83-2
Multi CAS
No
Molecular Formula
C10H8O2
Molecular Weight
160.170000
Exact Mass
160.052429
SMILES
CC1=CC2=C(C=C1)C=CC(=O)O2
InChI
InChI=1S/C10H8O2/c1-7-2-3-8-4-5-10(11)12-9(8)6-7/h2-6H,1H3
InChIKey
DLHXRDUXNVEIEY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
10
Fraction Csp3
0.1
H-bond acceptors
2
Molar refractivity
47.22
TPSA
30.21
LogP / Solubility
WLOGP
2.1
MLOGP
1.84
XLogP3
1.8
Consensus LogP
1.91
Log S (ESOL)
-2.77
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.39
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.45
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)
-2.21
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
