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CAS 88474-33-3 5-CHLORO-1 H-[1,2,3]TRIAZOLE-4-CARBOXYLIC ACID METHYL ESTER molecular structure lightbox
CAS RN: 88474-33-3

5-CHLORO-1 H-[1,2,3]TRIAZOLE-4-CARBOXYLIC ACID METHYL ESTER

  • Product code: SSC-199176
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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: 1g
  • Available purity: ≥95%
  • 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 88474-33-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

88474-33-3 / methyl 5-chloro-2H-triazole-4-carboxylate

Standard CAS: 88474-33-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
88474-33-3
Multi CAS
No
Molecular Formula
C4H4CLN3O2
Molecular Weight
161.550000
Exact Mass
160.999204
InChI
InChI=1S/C4H4ClN3O2/c1-10-4(9)2-3(5)7-8-6-2/h1H3,(H,6,7,8)
InChIKey
FTUOGIDBNRPVFI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
32.73
TPSA
67.87

LogP / Solubility

WLOGP
0.24
MLOGP
0.21
XLogP3
0.7
Consensus LogP
0.38
Log S (ESOL)
-1.3
Class (ESOL)
Soluble
Log S (Ali)
-1.06
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.03
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)
-3.53

Drug-likeness / Medicinal Chemistry

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

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