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CAS 1082-85-5 N-(4-ACETYLPHENYL)MALEIMIDE molecular structure lightbox
CAS RN: 1082-85-5

N-(4-ACETYLPHENYL)MALEIMIDE

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251223 1g In stock Shanghai Inquiry
Batchno.20250430 250mg In stock Shanghai Inquiry
Batchno.20250306 25g In stock Shanghai Inquiry
Batchno.20260508 5g In stock Shanghai Inquiry
  • Product code: starshine_CAS1082-85-5
  • Purity/Analytical Methods: >99.0%
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1082-85-5 / 1-(4-acetylphenyl)pyrrole-2,5-dione

1-(4-Acetylphenyl)-1H-pyrrole-2,5-dione | EINECS 214-106-1 | DTXSID10148462

Standard CAS: 1082-85-5 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1082-85-5
Multi CAS
Yes
Molecular Formula
C12H9NO3
Molecular Weight
215.200000
Exact Mass
215.058243
SMILES
CC(=O)C1=CC=C(C=C1)N2C(=O)C=CC2=O
InChI
InChI=1S/C12H9NO3/c1-8(14)9-2-4-10(5-3-9)13-11(15)6-7-12(13)16/h2-7H,1H3
InChIKey
ISGBKWSEHGAUNF-UHFFFAOYSA-N
Synonyms
1-(4-Acetylphenyl)-1H-pyrrole-2,5-dione EINECS 214-106-1 DTXSID10148462 NSC 209075 RefChem:424576

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.08
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
58.08
TPSA
54.45

LogP / Solubility

WLOGP
1.32
MLOGP
1.16
XLogP3
0.8
Consensus LogP
1.09
Log S (ESOL)
-2.15
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.28
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.39
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.1

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

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (90.5%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (90.5%): Causes serious eye damage [Danger 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+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501

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