CAS RN: 1021144-50-2
2-((Tetrahydro-2H-pyran-2-yl)methox y)benzoic acid
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250120 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1021144-50-2
- Purity/Analytical Methods: >99.0%
1021144-50-2 / 2-(oxan-2-ylmethoxy)benzoic acid
2-((Tetrahydro-2H-pyran-2-yl)methoxy)benzoic acid | 2-((Tetrahydro-2H-pyran-2-yl)methoxy)benzoicacid | 2-(oxan-2-ylmethoxy)benzoic acid
Basic Information
CAS
1021144-50-2
Multi CAS
No
Molecular Formula
C13H16O4
Molecular Weight
236.260000
Exact Mass
236.104859
SMILES
C1CCOC(C1)COC2=CC=CC=C2C(=O)O
InChI
InChI=1S/C13H16O4/c14-13(15)11-6-1-2-7-12(11)17-9-10-5-3-4-8-16-10/h1-2,6-7,10H,3-5,8-9H2,(H,14,15)
InChIKey
SHEUEBYUHDTOKH-UHFFFAOYSA-N
Synonyms
2-((Tetrahydro-2H-pyran-2-yl)methoxy)benzoic acid
2-((Tetrahydro-2H-pyran-2-yl)methoxy)benzoicacid
2-(oxan-2-ylmethoxy)benzoic acid
MFCD11156614
AKOS000264413
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
62.49
TPSA
55.76
LogP / Solubility
WLOGP
2.33
MLOGP
2.06
XLogP3
2.2
Consensus LogP
2.2
Log S (ESOL)
-2.77
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.18
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.61
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)
-2.51
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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