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CAS 1261365-75-6 tert-Butyl (2,3-dihydro-[1,4]dioxino-[2,3-b]pyridin-7-yl)carbamate molecular structure lightbox
CAS RN: 1261365-75-6

tert-Butyl (2,3-dihydro-[1,4]dioxino-[2,3-b]pyridin-7-yl)carbamate

  • Product code: SSC-032457
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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 1261365-75-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1261365-75-6 / tert-butyl N-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)carbamate

Standard CAS: 1261365-75-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1261365-75-6
Multi CAS
No
Molecular Formula
C12H16N2O4
Molecular Weight
252.270000
Exact Mass
252.111007
SMILES
CC(C)(C)OC(=O)NC1=CC2=C(N=C1)OCCO2
InChI
InChI=1S/C12H16N2O4/c1-12(2,3)18-11(15)14-8-6-9-10(13-7-8)17-5-4-16-9/h6-7H,4-5H2,1-3H3,(H,14,15)
InChIKey
TZAOPISIPNHPQT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
1
Molar refractivity
65.08
TPSA
69.68

LogP / Solubility

WLOGP
2.2
MLOGP
1.94
XLogP3
1.5
Consensus LogP
1.88
Log S (ESOL)
-2.97
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.22
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.25
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)
-2.7

Drug-likeness / Medicinal Chemistry

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

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