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CAS 58068-80-7 1-Octanoylbenzotriazole molecular structure lightbox
CAS RN: 58068-80-7

1-Octanoylbenzotriazole

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7 package records5 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251208 100g Out of stock Inquiry
Batchno.20260523 1g In stock Shenzhen Inquiry
Batchno.20251227 250mg In stock Shenzhen Inquiry
Batchno.20251220 25g In stock Shenzhen Inquiry
Batchno.20250802 500g Out of stock Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260503 25g In stock Shanghai, Chongqing Inquiry
Batchno.20251002 5g In stock Shanghai, Guangdong Inquiry
  • Product code: starshine_CAS58068-80-7
  • Purity/Analytical Methods: >99.0%
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58068-80-7 / 1-(benzotriazol-1-yl)octan-1-one

Standard CAS: 58068-80-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
58068-80-7
Multi CAS
No
Molecular Formula
C14H19N3O
Molecular Weight
245.320000
Exact Mass
245.152812
InChI
InChI=1S/C14H19N3O/c1-2-3-4-5-6-11-14(18)17-13-10-8-7-9-12(13)15-16-17/h7-10H,2-6,11H2,1H3
InChIKey
QIYQQEDMCSJOAC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
6
H-bond acceptors
4
Molar refractivity
71.53
TPSA
47.78

LogP / Solubility

WLOGP
3.43
MLOGP
3.03
XLogP3
4
Consensus LogP
3.49
Log S (ESOL)
-3.5
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.05
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.82
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.78

Drug-likeness / Medicinal Chemistry

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

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