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CAS 119869-04-4 5-[(2,4-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-amine molecular structure lightbox
CAS RN: 119869-04-4

5-[(2,4-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-amine

  • Product code: SSC-020658
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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: 5g
  • 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 119869-04-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

119869-04-4 / 5-[(2,4-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-amine

5-[(2,4-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-amine | MFCD01346792 | 5-((2,4-Dimethylphenoxy)methyl)-1,3,4-thiadiazol-2-amine

Standard CAS: 119869-04-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
119869-04-4
Multi CAS
No
Molecular Formula
C11H13N3OS
Molecular Weight
235.310000
Exact Mass
235.077933
SMILES
CC1=CC(=C(C=C1)OCC2=NN=C(S2)N)C
InChI
InChI=1S/C11H13N3OS/c1-7-3-4-9(8(2)5-7)15-6-10-13-14-11(12)16-10/h3-5H,6H2,1-2H3,(H2,12,14)
InChIKey
MZBSWNVTBJDHRC-UHFFFAOYSA-N
Synonyms
5-[(2,4-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-amine MFCD01346792 5-((2,4-Dimethylphenoxy)methyl)-1,3,4-thiadiazol-2-amine 1,3,4-Thiadiazol-2-amine, 5-[(2,4-dimethylphenoxy)methyl]- Oprea1_242397

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
11
Fraction Csp3
0.27
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
64.57
TPSA
61.03

LogP / Solubility

WLOGP
2.32
MLOGP
2.04
XLogP3
2.2
Consensus LogP
2.19
Log S (ESOL)
-3.07
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.16
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.47
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.51

Drug-likeness / Medicinal Chemistry

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

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