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: ＞97%
- 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 | ＞97% | 0 Out of Stock | Beijing | Inquiry |
61888-37-7 / 5-(4-methylphenyl)cyclohexane-1,3-dione
Basic Information
CAS
61888-37-7
Multi CAS
Yes
Molecular Formula
C13H14O2
Molecular Weight
202.250000
Exact Mass
202.099380
InChI
InChI=1S/C13H14O2/c1-9-2-4-10(5-3-9)11-6-12(14)8-13(15)7-11/h2-5,11H,6-8H2,1H3
InChIKey
NFJVIBUOAMVFME-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
57.79
TPSA
34.14
LogP / Solubility
WLOGP
2.4
MLOGP
2.11
XLogP3
1.7
Consensus LogP
2.07
Log S (ESOL)
-2.84
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.95
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.09
Class (SILICOS-IT)
Poorly 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)
-2.25
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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Acetic acid, 2-[1-(diphenylMethyl)-3-azetidinylidene]-, Methyl ester
- CAS RN: 61890-01-5
- Product Code: SSC-170861
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![CAS 61890-01-5 Acetic acid, 2-[1-(diphenylMethyl)-3-azetidinylidene]-, Methyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/61890-01-5.gif)
