CAS RN: 70591-87-6
3-(4-HYDROXY-PHENYL)-3-OXO-PROPIONITRILE
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.20250613 | 100mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS70591-87-6
- Purity/Analytical Methods: >99.0%
70591-87-6 / 3-(4-hydroxyphenyl)-3-oxopropanenitrile
Basic Information
CAS
70591-87-6
Multi CAS
No
Molecular Formula
C9H7NO2
Molecular Weight
161.160000
Exact Mass
161.047678
InChI
InChI=1S/C9H7NO2/c10-6-5-9(12)7-1-3-8(11)4-2-7/h1-4,11H,5H2
InChIKey
ZGTRHIKPTOSLKT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
42.67
TPSA
61.09
LogP / Solubility
WLOGP
1.49
MLOGP
1.31
XLogP3
0.6
Consensus LogP
1.13
Log S (ESOL)
-2.01
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.96
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.18
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)
-2.65
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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