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CAS 16584-01-3 2-butyl-2H-benzo[d][1,2,3]triazole molecular structure lightbox
CAS RN: 16584-01-3

2-butyl-2H-benzo[d][1,2,3]triazole

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250311 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS16584-01-3
  • Purity/Analytical Methods: >99.0%
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16584-01-3 / 2-butylbenzotriazole

Standard CAS: 16584-01-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
16584-01-3
Multi CAS
No
Molecular Formula
C10H13N3
Molecular Weight
175.230000
Exact Mass
175.110947
SMILES
CCCCN1N=C2C=CC=CC2=N1
InChI
InChI=1S/C10H13N3/c1-2-3-8-13-11-9-6-4-5-7-10(9)12-13/h4-7H,2-3,8H2,1H3
InChIKey
DRFDQBZSCVSFKT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.4
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
52.44
TPSA
30.71

LogP / Solubility

WLOGP
2.23
MLOGP
1.96
XLogP3
3.1
Consensus LogP
2.43
Log S (ESOL)
-2.65
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.61
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.01
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.2

Drug-likeness / Medicinal Chemistry

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

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