![CAS 177034-57-0 4-[(2-Isopropoxyethoxy)methyl]phenol molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/177034-57-0.png)
CAS RN: 177034-57-0
4-[(2-Isopropoxyethoxy)methyl]phenol
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.20250918 | 50g | Out of stock | 5-7 business days | Inquiry |
- Product code: LINI924714
177034-57-0 / 4-(2-propan-2-yloxyethoxymethyl)phenol
Basic Information
CAS
177034-57-0
Multi CAS
No
Molecular Formula
C12H18O3
Molecular Weight
210.270000
Exact Mass
210.125594
SMILES
CC(C)OCCOCC1=CC=C(C=C1)O
InChI
InChI=1S/C12H18O3/c1-10(2)15-8-7-14-9-11-3-5-12(13)6-4-11/h3-6,10,13H,7-9H2,1-2H3
InChIKey
ISQLWWCGQXEAJG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
1
Molar refractivity
58.85
TPSA
38.69
LogP / Solubility
WLOGP
2.33
MLOGP
2.05
XLogP3
1.9
Consensus LogP
2.09
Log S (ESOL)
-2.51
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.97
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.68
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)
-2.35
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
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]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501
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