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CAS 1000507-30-1 2-[4-(Pyrrolidin-3-yloxy)phenyl]ethylamine molecular structure lightbox
CAS RN: 1000507-30-1

2-[4-(Pyrrolidin-3-yloxy)phenyl]ethylamine

  • Product code: SSC-000204
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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 1000507-30-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1000507-30-1 / 2-(4-pyrrolidin-3-yloxyphenyl)ethanamine

2-[4-(Pyrrolidin-3-yloxy)phenyl]ethylamine | 1000507-30-1 | MFCD09924818

Standard CAS: 1000507-30-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1000507-30-1
Multi CAS
No
Molecular Formula
C12H18N2O
Molecular Weight
206.280000
Exact Mass
206.141913
SMILES
C1CNCC1OC2=CC=C(C=C2)CCN
InChI
InChI=1S/C12H18N2O/c13-7-5-10-1-3-11(4-2-10)15-12-6-8-14-9-12/h1-4,12,14H,5-9,13H2
InChIKey
LDFQXSKZZJTLSH-UHFFFAOYSA-N
Synonyms
2-[4-(Pyrrolidin-3-yloxy)phenyl]ethylamine 1000507-30-1 MFCD09924818 2-(4-pyrrolidin-3-yloxyphenyl)ethanamine Benzeneethanamine, 4-(3-pyrrolidinyloxy)-

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
61.1
TPSA
47.28

LogP / Solubility

WLOGP
0.93
MLOGP
0.82
XLogP3
1
Consensus LogP
0.92
Log S (ESOL)
-1.74
Class (ESOL)
Soluble
Log S (Ali)
-1.92
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.25
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)
-3.32

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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