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CAS 54329-29-2 2-AMINO-4,5-DIMETHYL-1-PHENYL-1H-PYRROLE-3-CARBONITRILE molecular structure lightbox
CAS RN: 54329-29-2

2-AMINO-4,5-DIMETHYL-1-PHENYL-1H-PYRROLE-3-CARBONITRILE

  • Product code: SSC-161962
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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 54329-29-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

54329-29-2 / 2-amino-4,5-dimethyl-1-phenylpyrrole-3-carbonitrile

Standard CAS: 54329-29-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
54329-29-2
Multi CAS
No
Molecular Formula
C13H13N3
Molecular Weight
211.260000
Exact Mass
211.110947
InChI
InChI=1S/C13H13N3/c1-9-10(2)16(13(15)12(9)8-14)11-6-4-3-5-7-11/h3-7H,15H2,1-2H3
InChIKey
FGDJNHMAJYGPOM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
11
Fraction Csp3
0.15
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
64.37
TPSA
54.74

LogP / Solubility

WLOGP
2.55
MLOGP
2.24
XLogP3
3
Consensus LogP
2.6
Log S (ESOL)
-3.2
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.13
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.27
Class (SILICOS-IT)
Poorly 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)
-2.2

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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