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CAS 118799-18-1 3-n-Octylpyrrole molecular structure lightbox
CAS RN: 118799-18-1

3-n-Octylpyrrole

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5 package records4 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250107 1g In stock Shanghai, Shandong Inquiry
Batchno.20260621 200mg In stock Shanghai Inquiry
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Batchno.20251231 100mg In stock Shanghai, Shenzhen, Tianjin Inquiry
Batchno.20250920 1g Out of stock Inquiry
Batchno.20260223 250mg In stock Shanghai, Shenzhen Inquiry
  • Product code: ICTO0241
  • Purity/Analytical Methods: >98.0%(GC)
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118799-18-1 / 3-octyl-1H-pyrrole

3-n-Octylpyrrole | RefChem:504400 | 678-323-7

Standard CAS: 118799-18-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
118799-18-1
Multi CAS
No
Molecular Formula
C12H21N
Molecular Weight
179.300000
Exact Mass
179.167400
SMILES
CCCCCCCCC1=CNC=C1
InChI
InChI=1S/C12H21N/c1-2-3-4-5-6-7-8-12-9-10-13-11-12/h9-11,13H,2-8H2,1H3
InChIKey
WFHVTZRAIPYMMO-UHFFFAOYSA-N
Synonyms
3-n-Octylpyrrole RefChem:504400 678-323-7 3-octyl-1H-pyrrole MFCD00191474

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.67
Rotatable bonds
7
H-bond donors
1
Molar refractivity
57.87
TPSA
15.79

LogP / Solubility

WLOGP
3.92
MLOGP
3.45
XLogP3
4.8
Consensus LogP
4.06
Log S (ESOL)
-3.24
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.86
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.92
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)
-1.03

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)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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