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CAS 220143-28-2 1-Benzyl-1,2,3-benzotriazole-5-carboxylic acid molecular structure lightbox
CAS RN: 220143-28-2

1-Benzyl-1,2,3-benzotriazole-5-carboxylic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250226 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS220143-28-2
  • Purity/Analytical Methods: >99.0%
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220143-28-2 / 1-benzylbenzotriazole-5-carboxylic acid

Standard CAS: 220143-28-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
220143-28-2
Multi CAS
No
Molecular Formula
C14H11N3O2
Molecular Weight
253.260000
Exact Mass
253.085127
SMILES
C1=CC=C(C=C1)CN2C3=C(C=C(C=C3)C(=O)O)N=N2
InChI
InChI=1S/C14H11N3O2/c18-14(19)11-6-7-13-12(8-11)15-16-17(13)9-10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19)
InChIKey
DYDCPTUTFGJNQT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
15
Fraction Csp3
0.07
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
70.03
TPSA
68.01

LogP / Solubility

WLOGP
2.18
MLOGP
1.92
XLogP3
2.2
Consensus LogP
2.1
Log S (ESOL)
-3.17
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.21
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.47
Class (SILICOS-IT)
Poorly 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)
-2.72

Drug-likeness / Medicinal Chemistry

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

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