CAS RN: 80577-96-4
5-(hydroxymethyl)-3-Thiophenecarbonitrile
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.20260623 | 50mg / 100mg / 250mg / 500mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS80577-96-4
- Purity/Analytical Methods: >99.0%
80577-96-4 / 5-(hydroxymethyl)thiophene-3-carbonitrile
Basic Information
CAS
80577-96-4
Multi CAS
No
Molecular Formula
C6H5NOS
Molecular Weight
139.180000
Exact Mass
139.009185
InChI
InChI=1S/C6H5NOS/c7-2-5-1-6(3-8)9-4-5/h1,4,8H,3H2
InChIKey
IESAZIXNZFEEFQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
5
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
34.96
TPSA
44.02
LogP / Solubility
WLOGP
1.11
MLOGP
0.97
XLogP3
0.5
Consensus LogP
0.86
Log S (ESOL)
-1.75
Class (ESOL)
Soluble
Log S (Ali)
-1.5
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.61
Class (SILICOS-IT)
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)
-2.78
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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