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CAS 328028-87-1 1-(2,4-DIMETHYL-PHENYL)-2,5-DIMETHYL-1H-PYRROLE-3-CARBALDEHYDE molecular structure lightbox
CAS RN: 328028-87-1

1-(2,4-DIMETHYL-PHENYL)-2,5-DIMETHYL-1H-PYRROLE-3-CARBALDEHYDE

  • Product code: SSC-138520
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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 328028-87-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

328028-87-1 / 1-(2,4-dimethylphenyl)-2,5-dimethylpyrrole-3-carbaldehyde

Standard CAS: 328028-87-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
328028-87-1
Multi CAS
No
Molecular Formula
C15H17NO
Molecular Weight
227.300000
Exact Mass
227.131014
InChI
InChI=1S/C15H17NO/c1-10-5-6-15(11(2)7-10)16-12(3)8-14(9-17)13(16)4/h5-9H,1-4H3
InChIKey
CPJASJOAHPXUCS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.27
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
70.1
TPSA
22

LogP / Solubility

WLOGP
3.52
MLOGP
3.1
XLogP3
3.3
Consensus LogP
3.31
Log S (ESOL)
-3.82
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.97
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.3
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.6

Drug-likeness / Medicinal Chemistry

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

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