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CAS 305851-04-1 1-Benzotriazol-1-yl-3-chloropropan-2-one molecular structure lightbox
CAS RN: 305851-04-1

1-Benzotriazol-1-yl-3-chloropropan-2-one

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250506 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS305851-04-1
  • Purity/Analytical Methods: >99.0%
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305851-04-1 / 1-(benzotriazol-1-yl)-3-chloropropan-2-one

Standard CAS: 305851-04-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
305851-04-1
Multi CAS
No
Molecular Formula
C9H8CLN3O
Molecular Weight
209.630000
Exact Mass
209.035590
InChI
InChI=1S/C9H8ClN3O/c10-5-7(14)6-13-9-4-2-1-3-8(9)11-12-13/h1-4H,5-6H2
InChIKey
INRLHOWDOGFXJJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
53.26
TPSA
47.78

LogP / Solubility

WLOGP
1.24
MLOGP
1.09
XLogP3
1.8
Consensus LogP
1.38
Log S (ESOL)
-2.2
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.17
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.41
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)
-3.12

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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