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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
22901-11-7 / 2-(3,4-dihydro-1H-isochromen-1-yl)acetic acid
Basic Information
CAS
22901-11-7
Multi CAS
No
Molecular Formula
C11H12O3
Molecular Weight
192.210000
Exact Mass
192.078644
SMILES
C1COC(C2=CC=CC=C21)CC(=O)O
InChI
InChI=1S/C11H12O3/c12-11(13)7-10-9-4-2-1-3-8(9)5-6-14-10/h1-4,10H,5-7H2,(H,12,13)
InChIKey
CTZWEXAQFFYMQD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
51.09
TPSA
46.53
LogP / Solubility
WLOGP
1.78
MLOGP
1.56
XLogP3
1.1
Consensus LogP
1.48
Log S (ESOL)
-2.34
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.42
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.62
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)
-2.63
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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![CAS 229016-73-3 PyridiniuM, 4-[2-[[(6R,7R)-2-carboxy-7-[[(2Z)-2-(ethoxyiMino)-2-[5-(phosphonoaMino)-1,2,4-thiadiazol-3-yl]acetyl]aMino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]thio]-4-thiazolyl]-1-Methyl-, inner salt molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/229016-73-3.gif)
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