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CAS 85808-33-9 DL-HOMOPHENYLALANINE METHYL ESTER HYDROCHLORIDE molecular structure lightbox
CAS RN: 85808-33-9

DL-HOMOPHENYLALANINE METHYL ESTER HYDROCHLORIDE

  • Product code: SSC-194437
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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: 5g
  • 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 85808-33-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

85808-33-9 / [(2S)-1-methoxy-1-oxo-4-phenylbutan-2-yl]azanium chloride

Standard CAS: 85808-33-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
85808-33-9
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
InChIKey
PZKOPSSMUBBHMM-UHFFFAOYSA-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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