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CAS 64170-57-6 4-(5-METHYL-TETRAZOL-1-YL)-BENZOIC ACID molecular structure lightbox
CAS RN: 64170-57-6

4-(5-METHYL-TETRAZOL-1-YL)-BENZOIC ACID

  • Product code: SSC-173931
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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 64170-57-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Hong Kong Inquiry

64170-57-6 / 4-(5-methyltetrazol-1-yl)benzoic acid

Standard CAS: 64170-57-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
64170-57-6
Multi CAS
No
Molecular Formula
C9H8N4O2
Molecular Weight
204.190000
Exact Mass
204.064726
InChI
InChI=1S/C9H8N4O2/c1-6-10-11-12-13(6)8-4-2-7(3-5-8)9(14)15/h2-5H,1H3,(H,14,15)
InChIKey
LKOPFDHSPOYDJO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
11
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
50.85
TPSA
80.9

LogP / Solubility

WLOGP
0.67
MLOGP
0.59
XLogP3
1.2
Consensus LogP
0.82
Log S (ESOL)
-1.94
Class (ESOL)
Soluble
Log S (Ali)
-1.72
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.78
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)
-3.49

Drug-likeness / Medicinal Chemistry

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

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