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CAS 1631-28-3 1-(4-METHYLPHENYL)-1H-PYRROLE-2,5-DIONE molecular structure lightbox
CAS RN: 1631-28-3

1-(4-METHYLPHENYL)-1H-PYRROLE-2,5-DIONE

Product Availability

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4 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250209 100mg In stock Shanghai Inquiry
Batchno.20250125 100mg / 250mg / 1g / 5g / 25g Confirm by inquiry Shanghai 5-7 business days Inquiry
Batchno.20250708 1g In stock Tianjin Inquiry
Batchno.20250118 250mg Out of stock Inquiry
  • Product code: SSC-070800
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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 1631-28-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1631-28-3 / 1-(4-methylphenyl)pyrrole-2,5-dione

Standard CAS: 1631-28-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1631-28-3
Multi CAS
No
Molecular Formula
C11H9NO2
Molecular Weight
187.190000
Exact Mass
187.063329
SMILES
CC1=CC=C(C=C1)N2C(=O)C=CC2=O
InChI
InChI=1S/C11H9NO2/c1-8-2-4-9(5-3-8)12-10(13)6-7-11(12)14/h2-7H,1H3
InChIKey
KCFXNGDHQPMIAQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.09
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
52.81
TPSA
37.38

LogP / Solubility

WLOGP
1.42
MLOGP
1.25
XLogP3
1.5
Consensus LogP
1.39
Log S (ESOL)
-2.15
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.12
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.18
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)
-2.85

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
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 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (100%): 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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