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CAS 23574-01-8 Methyl 3-(Benzylamino)propanoate molecular structure lightbox
CAS RN: 23574-01-8

Methyl 3-(Benzylamino)propanoate

  • Product code: SSC-114665
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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: >97%
  • 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 23574-01-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g >97% 0 Out of Stock Shenzhen Inquiry

23574-01-8 / methyl 3-(benzylamino)propanoate

Standard CAS: 23574-01-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
23574-01-8
Multi CAS
No
Molecular Formula
C11H15NO2
Molecular Weight
193.240000
Exact Mass
193.110279
SMILES
COC(=O)CCNCC1=CC=CC=C1
InChI
InChI=1S/C11H15NO2/c1-14-11(13)7-8-12-9-10-5-3-2-4-6-10/h2-6,12H,7-9H2,1H3
InChIKey
MVZIUHUSHIYYGP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
54.78
TPSA
38.33

LogP / Solubility

WLOGP
1.34
MLOGP
1.18
XLogP3
1.1
Consensus LogP
1.21
Log S (ESOL)
-1.87
Class (ESOL)
Soluble
Log S (Ali)
-2.11
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.63
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)
-2.95

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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