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CAS 1085458-53-2 2-(1H-1,2,3-Triazol-1-yl)… molecular structure lightbox
CAS RN: 1085458-53-2

2-(1H-1,2,3-Triazol-1-yl)…

  • Product code: SSC-009819
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.1g, 0.25g, 1g, 5g
  • Available purity: ≥97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1085458-53-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥97% 0 Out of Stock Hong Kong Inquiry
0.25g ≥97% 0 Out of Stock Beijing Inquiry
1g ≥97% 0 Out of Stock Shanghai Inquiry
5g ≥97% 0 Out of Stock Beijing Inquiry

1085458-53-2 / 2-(triazol-1-yl)benzoic acid

2-(1H-1,2,3-TRIAZOL-1-YL)BENZOIC ACID | DTXSID80629859 | RefChem:83856

Standard CAS: 1085458-53-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1085458-53-2
Multi CAS
No
Molecular Formula
C9H7N3O2
Molecular Weight
189.170000
Exact Mass
189.053826
SMILES
C1=CC=C(C(=C1)C(=O)O)N2C=CN=N2
InChI
InChI=1S/C9H7N3O2/c13-9(14)7-3-1-2-4-8(7)12-6-5-10-11-12/h1-6H,(H,13,14)
InChIKey
HBAONQJODJLDTG-UHFFFAOYSA-N
Synonyms
2-(1H-1,2,3-TRIAZOL-1-YL)BENZOIC ACID DTXSID80629859 RefChem:83856 DTXCID20580612 846-565-4

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
11
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
48.32
TPSA
68.01

LogP / Solubility

WLOGP
0.97
MLOGP
0.85
XLogP3
0.9
Consensus LogP
0.91
Log S (ESOL)
-2.07
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.81
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.93
Class (SILICOS-IT)
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)
-3.19

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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