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 |
1092553-17-7 / 4-hydroxy-5-methyl-2,3-dihydroinden-1-one
4-HYDROXY-5-METHYL-2,3-DIHYDRO-1H-INDEN-1-ONE | 4-HYDROXY-5-METHYLINDAN-1-ONE | MFCD16658626
Basic Information
CAS
1092553-17-7
Multi CAS
No
Molecular Formula
C10H10O2
Molecular Weight
162.180000
Exact Mass
162.068080
SMILES
CC1=C(C2=C(C=C1)C(=O)CC2)O
InChI
InChI=1S/C10H10O2/c1-6-2-3-7-8(10(6)12)4-5-9(7)11/h2-3,12H,4-5H2,1H3
InChIKey
QAMDCXLTZVHSKV-UHFFFAOYSA-N
Synonyms
4-HYDROXY-5-METHYL-2,3-DIHYDRO-1H-INDEN-1-ONE
4-HYDROXY-5-METHYLINDAN-1-ONE
MFCD16658626
4-Hydroxy-5-methyl-indan-1-one
4-hydroxy-5-methyl-2,3-dihydroinden-1-one
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
45.5
TPSA
37.3
LogP / Solubility
WLOGP
1.83
MLOGP
1.61
XLogP3
1.7
Consensus LogP
1.71
Log S (ESOL)
-2.37
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.21
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.23
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.41
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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