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CAS 123333-53-9 1-Hydroxybenzotriazole hydrate molecular structure lightbox
CAS RN: 123333-53-9

1-Hydroxybenzotriazole hydrate

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7 package records6 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251023 100g In stock Shanghai, Shandong, Hebei Inquiry
Batchno.20260223 2.5kg In stock Shandong Inquiry
Batchno.20250830 25g In stock Shanghai, Guangdong Inquiry
Batchno.20260115 500g In stock Shandong, Guangdong Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250917 100g In stock Shanghai, Shenzhen Inquiry
Batchno.20250918 1kg Out of stock Inquiry
Batchno.20250626 500g In stock Shanghai Inquiry
  • Product code: starshine_CAS123333-53-9
  • Purity/Analytical Methods: >99.0%
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123333-53-9 / 1-hydroxybenzotriazole;hydrate

Standard CAS: 123333-53-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
123333-53-9
Multi CAS
No
Molecular Formula
C6H7N3O2
Molecular Weight
153.140000
Exact Mass
153.053826
SMILES
C1=CC=C2C(=C1)N=NN2O.O
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

Safety & Transport

Pictogram(s)
Explosive Flammable Irritant
Signal
Danger
GHS Hazard Statements
H203: (Deleted) Explosive; fire, blast or projection hazard [Danger Explosives] H203 (49.2%): (Deleted) Explosive; fire, blast or projection hazard [Danger Explosives] H228 (49.2%): Flammable solid [Danger Flammable solids] H203 (50%): (Deleted) Explosive; fire, blast or projection hazard [Danger Explosives] H228 (50%): Flammable solid [Danger Flammable solids]
Precautionary Statement Codes
P210, P230, P240, P250, P280, P370+P380, P372, P373, P401, and P501 P210, P230, P240, P241, P250, P280, P370+P378, P370+P380, P372, P373, P401, and P501 P210, P230, P240, P241, P250, P264+P265, P273, P280, P305+P351+P338, P337+P317, P370+P378, P370+P380, P372, P373, P401, and P501

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