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CAS 876716-29-9 PHENYL(1H-TETRAZOL-1-YL)ACETIC ACID molecular structure lightbox
CAS RN: 876716-29-9

PHENYL(1H-TETRAZOL-1-YL)ACETIC ACID

  • Product code: SSC-197870
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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: 5g
  • 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 876716-29-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

876716-29-9 / 2-phenyl-2-(tetrazol-1-yl)acetic acid

Standard CAS: 876716-29-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
876716-29-9
Multi CAS
No
Molecular Formula
C9H8N4O2
Molecular Weight
204.190000
Exact Mass
204.064726
InChI
InChI=1S/C9H8N4O2/c14-9(15)8(13-6-10-11-12-13)7-4-2-1-3-5-7/h1-6,8H,(H,14,15)
InChIKey
SMVWFPKUWFVUKN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
11
Fraction Csp3
0.11
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
50.03
TPSA
80.9

LogP / Solubility

WLOGP
0.35
MLOGP
0.31
XLogP3
1
Consensus LogP
0.55
Log S (ESOL)
-1.67
Class (ESOL)
Soluble
Log S (Ali)
-1.48
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.64
Class (SILICOS-IT)
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)
-3.72

Drug-likeness / Medicinal Chemistry

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

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