CAS RN: 1000414-37-8
2-(6-Hydroxy-2,3-dihydrobenzofuran-3-yl)acetic acid
- Product code: SSC-000190
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 |
1000414-37-8 / 2-(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)acetic acid
1000414-37-8 | (6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)acetic acid | DTXSID50630654
Basic Information
CAS
1000414-37-8
Multi CAS
Yes
Molecular Formula
C10H10O4
Molecular Weight
194.180000
Exact Mass
194.057909
SMILES
C1C(C2=C(O1)C=C(C=C2)O)CC(=O)O
InChI
InChI=1S/C10H10O4/c11-7-1-2-8-6(3-10(12)13)5-14-9(8)4-7/h1-2,4,6,11H,3,5H2,(H,12,13)
InChIKey
XGXRWHAYNFAHBM-UHFFFAOYSA-N
Synonyms
1000414-37-8
(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)acetic acid
DTXSID50630654
RefChem:209740
DTXCID60581406
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
48.6
TPSA
66.76
LogP / Solubility
WLOGP
1.34
MLOGP
1.18
XLogP3
0.9
Consensus LogP
1.14
Log S (ESOL)
-2.08
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.12
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.28
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)
-2.95
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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