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CAS 19768-54-8 1-pentylimidazole molecular structure lightbox
CAS RN: 19768-54-8

1-pentylimidazole

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250629 100mg / 250mg / 1g / 5g / 25g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS19768-54-8
  • Purity/Analytical Methods: >99.0%
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19768-54-8 / 1-pentylimidazole

Standard CAS: 19768-54-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
19768-54-8
Multi CAS
No
Molecular Formula
C8H14N2
Molecular Weight
138.210000
Exact Mass
138.115698
SMILES
CCCCCN1C=CN=C1
InChI
InChI=1S/C8H14N2/c1-2-3-4-6-10-7-5-9-8-10/h5,7-8H,2-4,6H2,1H3
InChIKey
UPYVYJSWGZMBOU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.62
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
41.75
TPSA
17.82

LogP / Solubility

WLOGP
2.07
MLOGP
1.82
XLogP3
1.7
Consensus LogP
1.86
Log S (ESOL)
-2.11
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.19
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.76
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)
-2.09

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

Safety & Transport

Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H311 (100%): Toxic in contact with skin [Danger Acute toxicity, dermal] H331 (100%): Toxic if inhaled [Danger Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P262, P264, P270, P271, P280, P301+P316, P302+P352, P304+P340, P316, P321, P330, P361+P364, P403+P233, P405, and P501

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