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CAS 700-91-4 5-PHENYL-3,4-DIHYDRO-2H-PYRROLE molecular structure lightbox
CAS RN: 700-91-4

5-PHENYL-3,4-DIHYDRO-2H-PYRROLE

  • Product code: SSC-179791
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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 700-91-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

700-91-4 / 5-phenyl-3,4-dihydro-2H-pyrrole

Standard CAS: 700-91-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
700-91-4
Multi CAS
Yes
Molecular Formula
C10H11N
Molecular Weight
145.200000
Exact Mass
145.089149
InChI
InChI=1S/C10H11N/c1-2-5-9(6-3-1)10-7-4-8-11-10/h1-3,5-6H,4,7-8H2
InChIKey
PQZAWZGYOZRUFT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
47.08
TPSA
12.36

LogP / Solubility

WLOGP
2.27
MLOGP
1.99
XLogP3
1.7
Consensus LogP
1.99
Log S (ESOL)
-2.51
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.39
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.61
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)
-1.99

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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