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CAS 137118-00-4 2-[2-(2-Amino-1,3-thiazol-4-yl)ethyl]-1H-isoindole-1,3(2H)-dione hydrochloride, 2-[2-(2-Amino-1,3-thiazol-4-yl)ethyl]isoindolin-1,3-dione hydrochloride molecular structure lightbox
CAS RN: 137118-00-4

2-[2-(2-Amino-1,3-thiazol-4-yl)ethyl]-1H-isoindole-1,3(2H)-dione hydrochloride, 2-[2-(2-Amino-1,3-thiazol-4-yl)ethyl]isoindolin-1,3-dione hydrochloride

  • Product code: SSC-046635
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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 137118-00-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

137118-00-4 / 2-[2-(2-amino-1,3-thiazol-4-yl)ethyl]isoindole-1,3-dione;hydrochloride

Standard CAS: 137118-00-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
137118-00-4
Multi CAS
No
Molecular Formula
C13H12ClN3O2S
Molecular Weight
309.770000
Exact Mass
309.033876
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)CCC3=CSC(=N3)N.Cl
InChI
InChI=1S/C13H11N3O2S.ClH/c14-13-15-8(7-19-13)5-6-16-11(17)9-3-1-2-4-10(9)12(16)18;/h1-4,7H,5-6H2,(H2,14,15);1H
InChIKey
NKKRVCKYGBAIPT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
11
Fraction Csp3
0.15
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
79.29
TPSA
76.29

LogP / Solubility

WLOGP
1.99
MLOGP
1.76
XLogP3
1.99
Consensus LogP
1.91
Log S (ESOL)
-3.22
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.53
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.68
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.2

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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