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CAS 1141669-90-0 2-(3-Pyrrolidinophenyl)-1,3-dioxolane molecular structure lightbox
CAS RN: 1141669-90-0

2-(3-Pyrrolidinophenyl)-1,3-dioxolane

  • Product code: SSC-014046
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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: 25g
  • 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 1141669-90-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥95% 0 Out of Stock Beijing Inquiry

1141669-90-0 / 1-[3-(1,3-dioxolan-2-yl)phenyl]pyrrolidine

2-(3-PYRROLIDINOPHENYL)-1,3-DIOXOLANE | 1-[3-(1,3-dioxolan-2-yl)phenyl]pyrrolidine | MFCD12198850

Standard CAS: 1141669-90-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1141669-90-0
Multi CAS
Yes
Molecular Formula
C13H17NO2
Molecular Weight
219.280000
Exact Mass
219.125929
SMILES
C1CCN(C1)C2=CC=CC(=C2)C3OCCO3
InChI
InChI=1S/C13H17NO2/c1-2-7-14(6-1)12-5-3-4-11(10-12)13-15-8-9-16-13/h3-5,10,13H,1-2,6-9H2
InChIKey
PBSOJWHAESIZCR-UHFFFAOYSA-N
Synonyms
2-(3-PYRROLIDINOPHENYL)-1,3-DIOXOLANE 1-[3-(1,3-dioxolan-2-yl)phenyl]pyrrolidine MFCD12198850 1-(3-(1,3-dioxolan-2-yl)phenyl)pyrrolidine SCHEMBL15279427

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
62.53
TPSA
21.7

LogP / Solubility

WLOGP
2.33
MLOGP
2.05
XLogP3
1.9
Consensus LogP
2.09
Log S (ESOL)
-2.81
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.04
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.26
Class (SILICOS-IT)
Poorly 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)
-2.4

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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