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CAS 1001426-31-8 Methyl 2-(Boc-amino)-2-(2-pyridyl)acetate molecular structure lightbox
CAS RN: 1001426-31-8

Methyl 2-(Boc-amino)-2-(2-pyridyl)acetate

  • Product code: SSC-000545
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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: 0.25g, 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 1001426-31-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1001426-31-8 / methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-2-ylacetate

Methyl 2-(Boc-amino)-2-(2-pyridyl)acetate | MFCD22576929 | Methyl 2-((tert-butoxycarbonyl)amino)-2-(pyridin-2-yl)acetate

Standard CAS: 1001426-31-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1001426-31-8
Multi CAS
Yes
Molecular Formula
C13H18N2O4
Molecular Weight
266.290000
Exact Mass
266.126657
SMILES
CC(C)(C)OC(=O)NC(C1=CC=CC=N1)C(=O)OC
InChI
InChI=1S/C13H18N2O4/c1-13(2,3)19-12(17)15-10(11(16)18-4)9-7-5-6-8-14-9/h5-8,10H,1-4H3,(H,15,17)
InChIKey
LJZMKBCSGGDFMU-UHFFFAOYSA-N
Synonyms
Methyl 2-(Boc-amino)-2-(2-pyridyl)acetate MFCD22576929 Methyl 2-((tert-butoxycarbonyl)amino)-2-(pyridin-2-yl)acetate methyl 2-{[(tert-butoxy)carbonyl]amino}-2-(pyridin-2-yl)acetate methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-2-ylacetate

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
68.36
TPSA
77.52

LogP / Solubility

WLOGP
1.82
MLOGP
1.61
XLogP3
1.5
Consensus LogP
1.64
Log S (ESOL)
-2.67
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.06
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.26
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.05

Drug-likeness / Medicinal Chemistry

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

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