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CAS 1030613-09-2 5-BROMO-1,3,4-THIADIAZOLE-2-CARBOXAMIDE molecular structure lightbox
CAS RN: 1030613-09-2

5-BROMO-1,3,4-THIADIAZOLE-2-CARBOXAMIDE

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250407 100mg In stock Shanghai Inquiry
Batchno.20250723 1g In stock Shanghai Inquiry
Batchno.20250120 250mg In stock Shanghai Inquiry
Batchno.20251130 50mg In stock Shanghai Inquiry
  • Product code: starshine_CAS1030613-09-2
  • Purity/Analytical Methods: >99.0%
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1030613-09-2 / 5-bromo-1,3,4-thiadiazole-2-carboxamide

5-bromo-1,3,4-thiadiazole-2-carboxamide | RefChem:102063 | 873-676-5

Standard CAS: 1030613-09-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1030613-09-2
Multi CAS
No
Molecular Formula
C3H2BrN3OS
Molecular Weight
208.040000
Exact Mass
206.910200
SMILES
C1(=NN=C(S1)Br)C(=O)N
InChI
InChI=1S/C3H2BrN3OS/c4-3-7-6-2(9-3)1(5)8/h(H2,5,8)
InChIKey
VSXVUEUQCVYVPM-UHFFFAOYSA-N
Synonyms
5-bromo-1,3,4-thiadiazole-2-carboxamide RefChem:102063 873-676-5 MFCD18633003 5-Bromo-[1,3,4]thiadiazole-2-carboxylic acid amide

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
5
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
36.13
TPSA
68.87

LogP / Solubility

WLOGP
0.4
MLOGP
0.35
XLogP3
0.6
Consensus LogP
0.45
Log S (ESOL)
-1.73
Class (ESOL)
Soluble
Log S (Ali)
-1.55
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.46
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)
-3.71

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
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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