CAS RN: 18755-57-2
4-(1-hydroxy-2-methylpropan-2-yl)benzonitrile
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.20250910 | 100mg / 250mg / 1g / 5g | Confirm by inquiry | Shanghai | 5-7 business days | Inquiry |
- Product code: starshine_CAS18755-57-2
- Purity/Analytical Methods: >99.0%
18755-57-2 / 4-(1-hydroxy-2-methylpropan-2-yl)benzonitrile
Basic Information
CAS
18755-57-2
Multi CAS
No
Molecular Formula
C11H13NO
Molecular Weight
175.230000
Exact Mass
175.099714
SMILES
CC(C)(CO)C1=CC=C(C=C1)C#N
InChI
InChI=1S/C11H13NO/c1-11(2,8-13)10-5-3-9(7-12)4-6-10/h3-6,13H,8H2,1-2H3
InChIKey
BJZPEAMLPSMWFL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
51.27
TPSA
44.02
LogP / Solubility
WLOGP
1.83
MLOGP
1.61
XLogP3
2.1
Consensus LogP
1.85
Log S (ESOL)
-2.29
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.32
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.56
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)
-2.49
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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