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CAS 855338-07-7 (3-AMINOMETHYL-PHENYL)-PYRROLIDIN-1-YL-METHANONE molecular structure lightbox
CAS RN: 855338-07-7

(3-AMINOMETHYL-PHENYL)-PYRROLIDIN-1-YL-METHANONE

  • Product code: SSC-193966
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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 855338-07-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

855338-07-7 / [3-(aminomethyl)phenyl]-pyrrolidin-1-ylmethanone

Standard CAS: 855338-07-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
855338-07-7
Multi CAS
No
Molecular Formula
C12H16N2O
Molecular Weight
204.270000
Exact Mass
204.126263
InChI
InChI=1S/C12H16N2O/c13-9-10-4-3-5-11(8-10)12(15)14-6-1-2-7-14/h3-5,8H,1-2,6-7,9,13H2
InChIKey
OLYWWGPMQIRDOP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
59.47
TPSA
46.33

LogP / Solubility

WLOGP
1.38
MLOGP
1.22
XLogP3
0.7
Consensus LogP
1.1
Log S (ESOL)
-2.14
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.23
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.37
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)
-2.99

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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