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CAS 114841-44-0 2-(1H-Tetrazol-5-ylmethyl)-1H-isoindole-1,3(2H)-dione molecular structure lightbox
CAS RN: 114841-44-0

2-(1H-Tetrazol-5-ylmethyl)-1H-isoindole-1,3(2H)-dione

  • Product code: SSC-014564
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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 114841-44-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

114841-44-0 / 2-(2H-tetrazol-5-ylmethyl)isoindole-1,3-dione

2-[(5-Tetrazolyl)methyl]isoindoline-1,3-dione | 2-(1H-Tetrazol-5-ylmethyl)-1H-isoindole-1,3(2H)-dione | MFCD16242164

Standard CAS: 114841-44-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
114841-44-0
Multi CAS
No
Molecular Formula
C10H7N5O2
Molecular Weight
229.190000
Exact Mass
229.059974
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)CC3=NNN=N3
InChI
InChI=1S/C10H7N5O2/c16-9-6-3-1-2-4-7(6)10(17)15(9)5-8-11-13-14-12-8/h1-4H,5H2,(H,11,12,13,14)
InChIKey
VFUQQSCRUOAHCE-UHFFFAOYSA-N
Synonyms
2-[(5-Tetrazolyl)methyl]isoindoline-1,3-dione 2-(1H-Tetrazol-5-ylmethyl)-1H-isoindole-1,3(2H)-dione MFCD16242164 2-(2H-tetrazol-5-ylmethyl)isoindole-1,3-dione 2-[(1H-1,2,3,4-tetrazol-5-yl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
54.82
TPSA
91.84

LogP / Solubility

Consensus LogP
0.0000
Log S (ESOL)
-1.61
Class (ESOL)
Soluble
Log S (Ali)
-1.44
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.39
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.12

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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