CAS RN: 452978-21-1
1(3H)-Isobenzofuranone,6-(hydroxymethyl)-(9CI)
- Product code: SSC-153070
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 | Hong Kong | Inquiry |
452978-21-1 / 6-(hydroxymethyl)-3H-2-benzofuran-1-one
Basic Information
CAS
452978-21-1
Multi CAS
No
Molecular Formula
C9H8O3
Molecular Weight
164.160000
Exact Mass
164.047344
InChI
InChI=1S/C9H8O3/c10-4-6-1-2-7-5-12-9(11)8(7)3-6/h1-3,10H,4-5H2
InChIKey
YOZMWKCMXYWHLA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
41.48
TPSA
46.53
LogP / Solubility
WLOGP
0.85
MLOGP
0.74
XLogP3
-0.1
Consensus LogP
0.5
Log S (ESOL)
-1.7
Class (ESOL)
Soluble
Log S (Ali)
-1.52
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.55
Class (SILICOS-IT)
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)
-3.12
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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