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CAS 166742-96-7 (R)-Methyl 1-(MethoxyaMino)-1-oxo-3-phenylpropan-2-ylcarbaMate molecular structure lightbox
CAS RN: 166742-96-7

(R)-Methyl 1-(MethoxyaMino)-1-oxo-3-phenylpropan-2-ylcarbaMate

  • Product code: SSC-072757
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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 166742-96-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

166742-96-7 / methyl N-[(2R)-1-(methoxyamino)-1-oxo-3-phenylpropan-2-yl]carbamate

Standard CAS: 166742-96-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
166742-96-7
Multi CAS
No
Molecular Formula
C12H16N2O4
Molecular Weight
252.270000
Exact Mass
252.111007
SMILES
COC(=O)N[C@H](CC1=CC=CC=C1)C(=O)NOC
InChI
InChI=1S/C12H16N2O4/c1-17-12(16)13-10(11(15)14-18-2)8-9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3,(H,13,16)(H,14,15)/t10-/m1/s1
InChIKey
UPCAUQHSJMAOFY-SNVBAGLBSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
64.63
TPSA
76.66

LogP / Solubility

WLOGP
0.63
MLOGP
0.56
XLogP3
0.9
Consensus LogP
0.7
Log S (ESOL)
-1.72
Class (ESOL)
Soluble
Log S (Ali)
-2.08
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.42
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)
-3.81

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2

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