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CAS 65016-61-7 3-Heptylthiophene molecular structure lightbox
CAS RN: 65016-61-7

3-Heptylthiophene

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250322 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: ICTH0722
  • Purity/Analytical Methods: >94.0%(GC)
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65016-61-7 / 3-heptylthiophene

Standard CAS: 65016-61-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
65016-61-7
Multi CAS
Yes
Molecular Formula
C11H18S
Molecular Weight
182.330000
Exact Mass
182.112922
InChI
InChI=1S/C11H18S/c1-2-3-4-5-6-7-11-8-9-12-10-11/h8-10H,2-7H2,1H3
InChIKey
IUUMHORDQCAXQU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.64
Rotatable bonds
6
H-bond acceptors
1
Molar refractivity
56.78
TPSA
28.2000

LogP / Solubility

WLOGP
4.26
MLOGP
3.75
XLogP3
5.5
Consensus LogP
4.5
Log S (ESOL)
-3.57
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.13
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.1
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.81

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

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