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CAS 102705-35-1 5-(3,4,5-Trimethoxy-phenyl)-3,4-dihydro-2H-pyrrole molecular structure lightbox
CAS RN: 102705-35-1

5-(3,4,5-Trimethoxy-phenyl)-3,4-dihydro-2H-pyrrole

  • Product code: SSC-004027
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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 102705-35-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

102705-35-1 / 5-(4-phenylphenyl)-3,4-dihydro-2H-pyrrole

MFCD09749691 | 2H-Pyrrole, 5-[1,1'-biphenyl]-4-yl-3,4-dihydro- | 5-{[1,1'-biphenyl]-4-yl}-3,4-dihydro-2H-pyrrole

Standard CAS: 102705-35-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
102705-35-1
Multi CAS
Yes
Molecular Formula
C16H15N
Molecular Weight
221.300000
Exact Mass
221.120449
SMILES
C1CC(=NC1)C2=CC=C(C=C2)C3=CC=CC=C3
InChI
InChI=1S/C16H15N/c1-2-5-13(6-3-1)14-8-10-15(11-9-14)16-7-4-12-17-16/h1-3,5-6,8-11H,4,7,12H2
InChIKey
GARMKAUDODJLEK-UHFFFAOYSA-N
Synonyms
MFCD09749691 2H-Pyrrole, 5-[1,1'-biphenyl]-4-yl-3,4-dihydro- 5-{[1,1'-biphenyl]-4-yl}-3,4-dihydro-2H-pyrrole 5-(4-phenylphenyl)-3,4-dihydro-2H-pyrrole 5-Biphenyl-4-yl-3,4-dihydro-2H-pyrrole

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
72.52
TPSA
12.36

LogP / Solubility

WLOGP
3.94
MLOGP
3.47
XLogP3
3.3
Consensus LogP
3.57
Log S (ESOL)
-4.08
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.22
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.61
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.28

Drug-likeness / Medicinal Chemistry

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

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