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CAS 80029-43-2 1-Hydroxybenzotriazole Monohydrate molecular structure lightbox
CAS RN: 80029-43-2

1-Hydroxybenzotriazole Monohydrate

Product Availability

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4 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260122 100g In stock Shanghai, Shenzhen, Tianjin Inquiry
Batchno.20251102 1kg Out of stock Inquiry
Batchno.20250412 25g In stock Shanghai, Shenzhen, Tianjin, Wuhan Inquiry
Batchno.20250506 500g In stock Shanghai, Tianjin, Chengdu Inquiry
  • Product code: ICTH0468
  • Purity/Analytical Methods: >97.0%(T)
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80029-43-2 / 1-hydroxybenzotriazole;hydrate

Standard CAS: 80029-43-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
80029-43-2
Multi CAS
Yes
Molecular Formula
C6H7N3O2
Molecular Weight
153.140000
Exact Mass
153.053826
InChI
InChI=1S/C6H5N3O.H2O/c10-9-6-4-2-1-3-5(6)7-8-9;/h1-4,10H;1H2
InChIKey
PJUPKRYGDFTMTM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
9
H-bond acceptors
4
H-bond donors
1
Molar refractivity
38.33
TPSA
82.44

LogP / Solubility

WLOGP
-0.16
MLOGP
-0.14
XLogP3
-0.16
Consensus LogP
-0.15
Log S (ESOL)
-1.3
Class (ESOL)
Soluble
Log S (Ali)
-0.7
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.53
Class (SILICOS-IT)
Very 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)
-3.76

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

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