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CAS 1204669-67-9 1,2,4-Oxadiazol-5(4H)-one, 3-[4-[(2-aminoethyl)amino]-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-, hydrochloride (1:1) molecular structure lightbox
CAS RN: 1204669-67-9

1,2,4-Oxadiazol-5(4H)-one, 3-[4-[(2-aminoethyl)amino]-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-, hydrochloride (1:1)

  • Product code: SSC-021484
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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: ＞97%
  • 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 1204669-67-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

1204669-67-9 / 3-[4-(2-aminoethylamino)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one;hydrochloride

3-(4-((2-Aminoethyl)amino)-1,2,5-oxadiazol-3-yl)-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5(4H)-one hydrochloride | 1,2,4-Oxadiazol-5(4H)-one, 3-[4-[(2-aminoethyl)amino]-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-, hydrochloride (1 | 3-[4-(2-aminoethylamino)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one;hydrochloride

Standard CAS: 1204669-67-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1204669-67-9
Multi CAS
No
Molecular Formula
C12H11BrClFN6O3
Molecular Weight
421.610000
Exact Mass
419.974860
SMILES
C1=CC(=C(C=C1N2C(=NOC2=O)C3=NON=C3NCCN)Br)F.Cl
InChI
InChI=1S/C12H10BrFN6O3.ClH/c13-7-5-6(1-2-8(7)14)20-11(19-22-12(20)21)9-10(16-4-3-15)18-23-17-9;/h1-2,5H,3-4,15H2,(H,16,18);1H
InChIKey
HWYPORXMNMOVEE-UHFFFAOYSA-N
Synonyms
3-(4-((2-Aminoethyl)amino)-1,2,5-oxadiazol-3-yl)-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5(4H)-one hydrochloride 1,2,4-Oxadiazol-5(4H)-one, 3-[4-[(2-aminoethyl)amino]-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-, hydrochloride (1 3-[4-(2-aminoethylamino)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one;hydrochloride 3-{4-[(2-aminoethyl)amino]-1,2,5-oxadiazol-3-yl}-4-(3-bromo-4-fluorophenyl)-4,5-dihydro-1,2,4-oxadiazol-5-one hydrochloride 3-{4-[(2-Aminoethyl)amino]-1,2,5-oxadiazol-3-yl}-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5(4H)-one hydrochloride

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
16
Fraction Csp3
0.17
Rotatable bonds
5
H-bond acceptors
9
H-bond donors
2
Molar refractivity
87.84
TPSA
125

LogP / Solubility

WLOGP
1.57
MLOGP
1.41
XLogP3
1.57
Consensus LogP
1.52
Log S (ESOL)
-3.61
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.15
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.3
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.18

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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