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CAS 213407-11-5 [2-(4-chlorophenyl)-4-methoxy-4-oxo-butyl]azanium chloride molecular structure lightbox
CAS RN: 213407-11-5

[2-(4-chlorophenyl)-4-methoxy-4-oxo-butyl]azanium chloride

  • Product code: SSC-101883
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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 213407-11-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

213407-11-5 / methyl 4-amino-3-(4-chlorophenyl)butanoate;hydrochloride

Standard CAS: 213407-11-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
213407-11-5
Multi CAS
No
Molecular Formula
C11H15Cl2NO2
Molecular Weight
264.140000
Exact Mass
263.047984
SMILES
COC(=O)CC(CN)C1=CC=C(C=C1)Cl.Cl
InChI
InChI=1S/C11H14ClNO2.ClH/c1-15-11(14)6-9(7-13)8-2-4-10(12)5-3-8;/h2-5,9H,6-7,13H2,1H3;1H
InChIKey
XLJRVNXVBJCANH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
67.13
TPSA
52.32

LogP / Solubility

WLOGP
2.37
MLOGP
2.09
XLogP3
2.37
Consensus LogP
2.28
Log S (ESOL)
-2.98
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.44
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.82
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.65

Drug-likeness / Medicinal Chemistry

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

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