CAS RN: 1086391-97-0
4-(Tetrahydro-2H-pyran-4-yl)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.20250118 | 1g / 5g / 10g | Out of stock | 8-10 business days | Inquiry |
- Product code: SSC-009920
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g, 5g
- Available purity: >95%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
1086391-97-0 / 4-(oxan-4-yl)benzoic acid
4-(tetrahydro-2H-pyran-4-yl)Benzoic acid | 4-(oxan-4-yl)benzoic acid | DTXSID70696075
Basic Information
CAS
1086391-97-0
Multi CAS
No
Molecular Formula
C12H14O3
Molecular Weight
206.240000
Exact Mass
206.094294
SMILES
C1COCCC1C2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C12H14O3/c13-12(14)11-3-1-9(2-4-11)10-5-7-15-8-6-10/h1-4,10H,5-8H2,(H,13,14)
InChIKey
UOTCSFXNJIBLLZ-UHFFFAOYSA-N
Synonyms
4-(tetrahydro-2H-pyran-4-yl)Benzoic acid
4-(oxan-4-yl)benzoic acid
DTXSID70696075
RefChem:516537
DTXCID80646824
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
56.2
TPSA
46.53
LogP / Solubility
WLOGP
2.28
MLOGP
2.01
XLogP3
1.8
Consensus LogP
2.03
Log S (ESOL)
-2.72
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.9
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.13
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)
-2.36
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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