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CAS 801228-15-9 3-[1,2,4]TRIAZOL-1-YL-BUTYRIC ACID molecular structure lightbox
CAS RN: 801228-15-9

3-[1,2,4]TRIAZOL-1-YL-BUTYRIC ACID

  • Product code: SSC-189108
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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 801228-15-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

801228-15-9 / 3-(1,2,4-triazol-1-yl)butanoic acid

Standard CAS: 801228-15-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
801228-15-9
Multi CAS
No
Molecular Formula
C6H9N3O2
Molecular Weight
155.150000
Exact Mass
155.069477
InChI
InChI=1S/C6H9N3O2/c1-5(2-6(10)11)9-4-7-3-8-9/h3-5H,2H2,1H3,(H,10,11)
InChIKey
AUBVNSHIGBWECH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
36.99
TPSA
68.01

LogP / Solubility

WLOGP
0.31
MLOGP
0.27
XLogP3
-0.2
Consensus LogP
0.13
Log S (ESOL)
-1.14
Class (ESOL)
Soluble
Log S (Ali)
-1.06
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.29
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)
-3.44

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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