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CAS 81698-03-5 1H-Pyrrole-2-carbonitrile,5-formyl-1-methyl-(9CI) molecular structure lightbox
CAS RN: 81698-03-5

1H-Pyrrole-2-carbonitrile,5-formyl-1-methyl-(9CI)

Product Availability

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250808 100mg In stock Shanghai Inquiry
Batchno.20250309 1g In stock Shanghai Inquiry
Batchno.20250121 250mg In stock Shanghai Inquiry
Batchno.20250210 50mg In stock Shanghai Inquiry
  • Product code: starshine_CAS81698-03-5
  • Purity/Analytical Methods: >99.0%
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81698-03-5 / 5-formyl-1-methylpyrrole-2-carbonitrile

Standard CAS: 81698-03-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
81698-03-5
Multi CAS
No
Molecular Formula
C7H6N2O
Molecular Weight
134.140000
Exact Mass
134.048013
InChI
InChI=1S/C7H6N2O/c1-9-6(4-8)2-3-7(9)5-10/h2-3,5H,1H3
InChIKey
OWIWSQGGONTSKG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
35.52
TPSA
45.79

LogP / Solubility

WLOGP
0.71
MLOGP
0.62
XLogP3
0.5
Consensus LogP
0.61
Log S (ESOL)
-1.42
Class (ESOL)
Soluble
Log S (Ali)
-1.17
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.24
Class (SILICOS-IT)
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)
-3.03

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

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