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CAS 1131615-11-6 3-BroMo-4-(1H-tetrazol-5-yl)benzoic acid molecular structure lightbox
CAS RN: 1131615-11-6

3-BroMo-4-(1H-tetrazol-5-yl)benzoic acid

  • Product code: SSC-013343
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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 1131615-11-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1131615-11-6 / 3-bromo-4-(2H-tetrazol-5-yl)benzoic acid

3-bromo-4-(1H-tetrazol-5-yl)benzoic acid | 3-bromo-4-(2H-tetrazol-5-yl)benzoic acid | 3-Bromo-4-(5-tetrazolyl)benzoic Acid

Standard CAS: 1131615-11-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1131615-11-6
Multi CAS
No
Molecular Formula
C8H5BrN4O2
Molecular Weight
269.050000
Exact Mass
267.959590
SMILES
C1=CC(=C(C=C1C(=O)O)Br)C2=NNN=N2
InChI
InChI=1S/C8H5BrN4O2/c9-6-3-4(8(14)15)1-2-5(6)7-10-12-13-11-7/h1-3H,(H,14,15)(H,10,11,12,13)
InChIKey
PPTCTJHIJVJYRQ-UHFFFAOYSA-N
Synonyms
3-bromo-4-(1H-tetrazol-5-yl)benzoic acid 3-bromo-4-(2H-tetrazol-5-yl)benzoic acid 3-Bromo-4-(5-tetrazolyl)benzoic Acid MFCD11110873 3-Bromo-4-(1H-tetrazol-5-yl)benzoicacid

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
11
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
54.27
TPSA
91.76

LogP / Solubility

WLOGP
1.33
MLOGP
1.18
XLogP3
1.4
Consensus LogP
1.3
Log S (ESOL)
-2.76
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.72
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.75
Class (SILICOS-IT)
Moderately 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)
-3.42

Drug-likeness / Medicinal Chemistry

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

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