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CAS 112835-62-8 Ethyl 2-(((1R,2S)-2-hydroxy-1,2-diphenylethyl)amino)acetate molecular structure lightbox
CAS RN: 112835-62-8

Ethyl 2-(((1R,2S)-2-hydroxy-1,2-diphenylethyl)amino)acetate

  • Product code: SSC-013134
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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 112835-62-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

112835-62-8 / ethyl 2-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]acetate

Ethyl 2-(((1R,2S)-2-hydroxy-1,2-diphenylethyl)amino)acetate | ETHYL 2-((1R,2S)-2-HYDROXY-1,2-DIPHENYLETHYLAMINO)ACETATE | MFCD09750955

Standard CAS: 112835-62-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
112835-62-8
Multi CAS
Yes
Molecular Formula
C18H21NO3
Molecular Weight
299.400000
Exact Mass
299.152144
SMILES
CCOC(=O)CN[C@H](C1=CC=CC=C1)[C@H](C2=CC=CC=C2)O
InChI
InChI=1S/C18H21NO3/c1-2-22-16(20)13-19-17(14-9-5-3-6-10-14)18(21)15-11-7-4-8-12-15/h3-12,17-19,21H,2,13H2,1H3/t17-,18+/m1/s1
InChIKey
LEAUHTMORLZYBA-MSOLQXFVSA-N
Synonyms
Ethyl 2-(((1R,2S)-2-hydroxy-1,2-diphenylethyl)amino)acetate ETHYL 2-((1R,2S)-2-HYDROXY-1,2-DIPHENYLETHYLAMINO)ACETATE MFCD09750955 ethyl 2-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]acetate N-[(1R,2S)-2-Hydroxy-1,2-diphenylethyl]-glycine ethyl ester

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.28
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
2
Molar refractivity
85.22
TPSA
58.56

LogP / Solubility

WLOGP
2.61
MLOGP
2.31
XLogP3
2.5
Consensus LogP
2.47
Log S (ESOL)
-3.28
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.9
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.62
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.69

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5

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