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CAS 10133-88-7 (5-NITRO-1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL)ACETIC ACID molecular structure lightbox
CAS RN: 10133-88-7

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

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Batchno.20250403 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS10133-88-7
  • Purity/Analytical Methods: >99.0%
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10133-88-7 / 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetic acid

2-(5-nitro-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)acetic acid | RefChem:458970 | 987-568-1

Standard CAS: 10133-88-7 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
10133-88-7
Multi CAS
Yes
Molecular Formula
C10H6N2O6
Molecular Weight
250.160000
Exact Mass
250.022586
SMILES
C1=CC2=C(C=C1[N+](=O)[O-])C(=O)N(C2=O)CC(=O)O
InChI
InChI=1S/C10H6N2O6/c13-8(14)4-11-9(15)6-2-1-5(12(17)18)3-7(6)10(11)16/h1-3H,4H2,(H,13,14)
InChIKey
IYUGAIHDSMCVCC-UHFFFAOYSA-N
Synonyms
2-(5-nitro-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)acetic acid RefChem:458970 987-568-1 (5-nitro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetic acid 2-(5-Nitro-1,3-dioxoisoindolin-2-yl)acetic acid

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.1
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
56.1
TPSA
117.82

LogP / Solubility

WLOGP
0.28
MLOGP
0.25
XLogP3
0.8
Consensus LogP
0.44
Log S (ESOL)
-1.61
Class (ESOL)
Soluble
Log S (Ali)
-1.81
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.87
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)
-4.05

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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