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CAS 1081-17-0 1-(4-METHOXY-PHENYL)-PYRROLE-2,5-DIONE molecular structure lightbox
CAS RN: 1081-17-0

1-(4-METHOXY-PHENYL)-PYRROLE-2,5-DIONE

  • Product code: SSC-009366
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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 1081-17-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1081-17-0 / 1-(4-methoxyphenyl)pyrrole-2,5-dione

1-(4-Methoxyphenyl)-1H-pyrrole-2,5-dione | DTXSID80284902 | RefChem:1054422

Standard CAS: 1081-17-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1081-17-0
Multi CAS
Yes
Molecular Formula
C11H9NO3
Molecular Weight
203.190000
Exact Mass
203.058243
SMILES
COC1=CC=C(C=C1)N2C(=O)C=CC2=O
InChI
InChI=1S/C11H9NO3/c1-15-9-4-2-8(3-5-9)12-10(13)6-7-11(12)14/h2-7H,1H3
InChIKey
XAHCEMQKWSQGLQ-UHFFFAOYSA-N
Synonyms
1-(4-Methoxyphenyl)-1H-pyrrole-2,5-dione DTXSID80284902 RefChem:1054422 DTXCID90236053 1-(4-methoxyphenyl)pyrrole-2,5-dione

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.09
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
54.63
TPSA
46.61

LogP / Solubility

WLOGP
1.12
MLOGP
0.99
XLogP3
1.1
Consensus LogP
1.07
Log S (ESOL)
-1.97
Class (ESOL)
Soluble
Log S (Ali)
-2.04
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.15
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)
-3.16

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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