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CAS 1281983-77-4 2-Fluoro-4-(1H-tetrazol-5-yl)benzoic acid molecular structure lightbox
CAS RN: 1281983-77-4

2-Fluoro-4-(1H-tetrazol-5-yl)benzoic acid

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4 package records4 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260616 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
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Batchno.20260506 100mg In stock Shanghai Inquiry
Batchno.20250414 1g In stock Shanghai Inquiry
Batchno.20250818 250mg In stock Shanghai, Shenzhen Inquiry
  • Product code: LINF914118
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1281983-77-4 / 2-fluoro-4-(2H-tetrazol-5-yl)benzoic acid

Standard CAS: 1281983-77-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1281983-77-4
Multi CAS
No
Molecular Formula
C8H5FN4O2
Molecular Weight
208.150000
Exact Mass
208.039654
SMILES
C1=CC(=C(C=C1C2=NNN=N2)F)C(=O)O
InChI
InChI=1S/C8H5FN4O2/c9-6-3-4(7-10-12-13-11-7)1-2-5(6)8(14)15/h1-3H,(H,14,15)(H,10,11,12,13)
InChIKey
WZADURDEXDTRDQ-UHFFFAOYSA-N

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
46.53
TPSA
91.76

LogP / Solubility

WLOGP
0.7
MLOGP
0.62
XLogP3
0.8
Consensus LogP
0.71
Log S (ESOL)
-1.98
Class (ESOL)
Soluble
Log S (Ali)
-1.78
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.84
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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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