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CAS 10133-85-4 (5-AMINO-1,3-DIOXO-1,3-DIHYDRO-ISOINDOL-2-YL)-ACETIC ACID molecular structure lightbox
CAS RN: 10133-85-4

(5-AMINO-1,3-DIOXO-1,3-DIHYDRO-ISOINDOL-2-YL)-ACETIC ACID

  • Product code: SSC-002176
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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 10133-85-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

10133-85-4 / 2-(5-amino-1,3-dioxoisoindol-2-yl)acetic acid

2-(5-Amino-1,3-dioxoisoindolin-2-yl)acetic acid | (5-Amino-1,3-dioxo-1,3-dihydro-isoindol-2-yl)-acetic acid | MFCD03163249

Standard CAS: 10133-85-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
10133-85-4
Multi CAS
No
Molecular Formula
C10H8N2O4
Molecular Weight
220.180000
Exact Mass
220.048407
SMILES
C1=CC2=C(C=C1N)C(=O)N(C2=O)CC(=O)O
InChI
InChI=1S/C10H8N2O4/c11-5-1-2-6-7(3-5)10(16)12(9(6)15)4-8(13)14/h1-3H,4,11H2,(H,13,14)
InChIKey
KOSMQGMZRCGLEH-UHFFFAOYSA-N
Synonyms
2-(5-Amino-1,3-dioxoisoindolin-2-yl)acetic acid (5-Amino-1,3-dioxo-1,3-dihydro-isoindol-2-yl)-acetic acid MFCD03163249 2-(5-amino-1,3-dioxoisoindol-2-yl)acetic acid (5-amino-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetic acid

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
53.86
TPSA
100.7

LogP / Solubility

WLOGP
-0.05
MLOGP
-0.04
XLogP3
0.2
Consensus LogP
0.04
Log S (ESOL)
-1.32
Class (ESOL)
Soluble
Log S (Ali)
-1.33
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.29
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)
-4.1

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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