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CAS 161117-88-0 CARBAMIC ACID, (5-NITRO-2-PYRIDINYL)-, 1,1-DIMETHYLETHYL ESTER molecular structure lightbox
CAS RN: 161117-88-0

CARBAMIC ACID, (5-NITRO-2-PYRIDINYL)-, 1,1-DIMETHYLETHYL ESTER

  • Product code: SSC-068854
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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 161117-88-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

161117-88-0 / tert-butyl N-(5-nitro-2-pyridinyl)carbamate

Standard CAS: 161117-88-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
161117-88-0
Multi CAS
No
Molecular Formula
C10H13N3O4
Molecular Weight
239.230000
Exact Mass
239.090606
SMILES
CC(C)(C)OC(=O)NC1=NC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C10H13N3O4/c1-10(2,3)17-9(14)12-8-5-4-7(6-11-8)13(15)16/h4-6H,1-3H3,(H,11,12,14)
InChIKey
WIRMJKZHSYNQDD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
60.75
TPSA
94.36

LogP / Solubility

WLOGP
2.34
MLOGP
2.06
XLogP3
1.6
Consensus LogP
2
Log S (ESOL)
-2.92
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.21
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.39
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.52

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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