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CAS 1085412-35-6 4-(2-(tert-butoxycarbonylaMino)ethoxy)pyridine-2,6-dicarboxylic acid molecular structure lightbox
CAS RN: 1085412-35-6

4-(2-(tert-butoxycarbonylaMino)ethoxy)pyridine-2,6-dicarboxylic acid

  • Product code: SSC-009810
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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 1085412-35-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1085412-35-6 / 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]pyridine-2,6-dicarboxylic acid

4-(2-((tert-Butoxycarbonyl)amino)ethoxy)pyridine-2,6-dicarboxylic acid | 4-(2-(tert-Butoxycarbonylamino)ethoxy)pyridine-2,6-dicarboxylic acid | MFCD28134521

Standard CAS: 1085412-35-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1085412-35-6
Multi CAS
No
Molecular Formula
C14H18N2O7
Molecular Weight
326.300000
Exact Mass
326.111401
SMILES
CC(C)(C)OC(=O)NCCOC1=CC(=NC(=C1)C(=O)O)C(=O)O
InChI
InChI=1S/C14H18N2O7/c1-14(2,3)23-13(21)15-4-5-22-8-6-9(11(17)18)16-10(7-8)12(19)20/h6-7H,4-5H2,1-3H3,(H,15,21)(H,17,18)(H,19,20)
InChIKey
PEGTVRIHSZAVQS-UHFFFAOYSA-N
Synonyms
4-(2-((tert-Butoxycarbonyl)amino)ethoxy)pyridine-2,6-dicarboxylic acid 4-(2-(tert-Butoxycarbonylamino)ethoxy)pyridine-2,6-dicarboxylic acid MFCD28134521 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]pyridine-2,6-dicarboxylic acid 4-[2-(tert-butoxycarbonylamino)ethoxy]pyridine-2,6-dicarboxylic acid

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
3
Molar refractivity
77.89
TPSA
135.05

LogP / Solubility

WLOGP
1.38
MLOGP
1.23
XLogP3
1.2
Consensus LogP
1.27
Log S (ESOL)
-2.53
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.23
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.65
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.73

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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