[email protected]
CAS 98954-25-7 5-Butyl-thiophene-2-carbaldehyde molecular structure lightbox
CAS RN: 98954-25-7

5-Butyl-thiophene-2-carbaldehyde

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251230 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: LINB913684
GET A QUOTE

98954-25-7 / 5-butylthiophene-2-carbaldehyde

Standard CAS: 98954-25-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
98954-25-7
Multi CAS
No
Molecular Formula
C9H12OS
Molecular Weight
168.260000
Exact Mass
168.060886
InChI
InChI=1S/C9H12OS/c1-2-3-4-8-5-6-9(7-10)11-8/h5-7H,2-4H2,1H3
InChIKey
YVJZBWYUBZHTKJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.44
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
48.32
TPSA
17.07

LogP / Solubility

WLOGP
2.9
MLOGP
2.55
XLogP3
3.1
Consensus LogP
2.85
Log S (ESOL)
-2.78
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.04
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.64
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)
-1.69

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Customers Also Viewed

Get In Touch

Contact Us