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CAS 108656-64-0 5-(2-BROMO-PHENYL)-[1,3,4]THIADIAZOL-2-YLAMINE molecular structure lightbox
CAS RN: 108656-64-0

5-(2-BROMO-PHENYL)-[1,3,4]THIADIAZOL-2-YLAMINE

  • Product code: SSC-009965
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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 108656-64-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

108656-64-0 / 5-(2-bromophenyl)-1,3,4-thiadiazol-2-amine

5-(2-Bromophenyl)-1,3,4-thiadiazol-2-amine | 1,3,4-Thiadiazol-2-amine, 5-(2-bromophenyl)- | MFCD00631517

Standard CAS: 108656-64-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
108656-64-0
Multi CAS
No
Molecular Formula
C8H6BrN3S
Molecular Weight
256.120000
Exact Mass
254.946580
SMILES
C1=CC=C(C(=C1)C2=NN=C(S2)N)Br
InChI
InChI=1S/C8H6BrN3S/c9-6-4-2-1-3-5(6)7-11-12-8(10)13-7/h1-4H,(H2,10,12)
InChIKey
QWRTXCXQYJBPPU-UHFFFAOYSA-N
Synonyms
5-(2-Bromophenyl)-1,3,4-thiadiazol-2-amine 1,3,4-Thiadiazol-2-amine, 5-(2-bromophenyl)- MFCD00631517 2-Amino-5-(2-bromophenyl)-1,3,4-thiadiazole SCHEMBL28587679

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
11
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
57.46
TPSA
51.8

LogP / Solubility

WLOGP
2.55
MLOGP
2.25
XLogP3
2.4
Consensus LogP
2.4
Log S (ESOL)
-3.59
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.5
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.56
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.47

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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