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CAS 15784-35-7 (4-NITRO-1,3-DIOXO-1,3-DIHYDRO-ISOINDOL-2-YL)-ACETIC ACID molecular structure lightbox
CAS RN: 15784-35-7

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

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251205 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS15784-35-7
  • Purity/Analytical Methods: >99.0%
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15784-35-7 / 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetic acid

Standard CAS: 15784-35-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
15784-35-7
Multi CAS
No
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/c13-7(14)4-11-9(15)5-2-1-3-6(12(17)18)8(5)10(11)16/h1-3H,4H2,(H,13,14)
InChIKey
VEVGTTUIMHJYSO-UHFFFAOYSA-N

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
0.3
Consensus LogP
0.28
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)
Acute Toxic Irritant
Signal
Danger
GHS Hazard Statements
H301 (50%): Toxic if swallowed [Danger Acute toxicity, oral] H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (50%): 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+P316, 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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