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CAS 13622-59-8 DIMETHYL PHENYLGLYCINE-O-CARBOXYLATE molecular structure lightbox
CAS RN: 13622-59-8

DIMETHYL PHENYLGLYCINE-O-CARBOXYLATE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260401 50mg / 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS13622-59-8
  • Purity/Analytical Methods: >99.0%
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13622-59-8 / methyl 2-[(2-methoxy-2-oxoethyl)amino]benzoate

Standard CAS: 13622-59-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
13622-59-8
Multi CAS
No
Molecular Formula
C11H13NO4
Molecular Weight
223.220000
Exact Mass
223.084458
SMILES
COC(=O)CNC1=CC=CC=C1C(=O)OC
InChI
InChI=1S/C11H13NO4/c1-15-10(13)7-12-9-6-4-3-5-8(9)11(14)16-2/h3-6,12H,7H2,1-2H3
InChIKey
NUIUXLUVFCMOIQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
58.29
TPSA
64.63

LogP / Solubility

WLOGP
1.06
MLOGP
0.93
XLogP3
2.2
Consensus LogP
1.4
Log S (ESOL)
-1.9
Class (ESOL)
Soluble
Log S (Ali)
-2.15
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.47
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)
-3.33

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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