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CAS 60425-49-2 (αS)-α-AMino-benzenebutanoic Acid Methyl Ester Hydrochloride molecular structure lightbox
CAS RN: 60425-49-2

(αS)-α-AMino-benzenebutanoic Acid Methyl Ester Hydrochloride

  • Product code: SSC-169012
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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: ＞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 60425-49-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

60425-49-2 / [(2S)-1-methoxy-1-oxo-4-phenylbutan-2-yl]azanium chloride

Standard CAS: 60425-49-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
60425-49-2
Multi CAS
Yes
Molecular Formula
C11H16CLNO2
Molecular Weight
229.700000
Exact Mass
229.086956
InChI
InChI=1S/C11H15NO2.ClH/c1-14-11(13)10(12)8-7-9-5-3-2-4-6-9;/h2-6,10H,7-8,12H2,1H3;1H/t10-;/m0./s1
InChIKey
PZKOPSSMUBBHMM-PPHPATTJSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
53.46
TPSA
53.94

LogP / Solubility

WLOGP
-2.59
MLOGP
-2.28
XLogP3
-2.59
Consensus LogP
-2.49
Log S (ESOL)
0.34
Class (ESOL)
Highly soluble
Log S (Ali)
0.43
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.52
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.96

Drug-likeness / Medicinal Chemistry

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

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