CAS RN: 17689-42-8
2-hydroxyethyl hydrogen phthalate
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250526 | 100mg / 250mg / 1g / 5g | Confirm by inquiry | Shanghai | 8-10 business days | Inquiry |
- Product code: starshine_CAS17689-42-8
- Purity/Analytical Methods: >99.0%
17689-42-8 / 2-(2-hydroxyethoxycarbonyl)benzoic acid
Basic Information
CAS
17689-42-8
Multi CAS
No
Molecular Formula
C10H10O5
Molecular Weight
210.180000
Exact Mass
210.052823
SMILES
C1=CC=C(C(=C1)C(=O)O)C(=O)OCCO
InChI
InChI=1S/C10H10O5/c11-5-6-15-10(14)8-4-2-1-3-7(8)9(12)13/h1-4,11H,5-6H2,(H,12,13)
InChIKey
NTINFTOOVNKGIU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
50.77
TPSA
83.83
LogP / Solubility
WLOGP
0.53
MLOGP
0.47
XLogP3
0.4
Consensus LogP
0.47
Log S (ESOL)
-1.51
Class (ESOL)
Soluble
Log S (Ali)
-1.67
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.95
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.62
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
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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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