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CAS 1008139-18-1 tert-Butyl (2-Methyl-5-nitropyridin-3-yl)carbaMate molecular structure lightbox
CAS RN: 1008139-18-1

tert-Butyl (2-Methyl-5-nitropyridin-3-yl)carbaMate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250405 100mg / 250mg Out of stock 1 business days Inquiry
  • Product code: starshine_CAS1008139-18-1
  • Purity/Analytical Methods: >99.0%
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1008139-18-1 / tert-butyl N-(2-methyl-5-nitro-3-pyridinyl)carbamate

tert-Butyl (2-methyl-5-nitropyridin-3-yl)carbamate | 3-(Boc-amino)-2-methyl-5-nitropyridine | tert-butyl N-(2-methyl-5-nitropyridin-3-yl)carbamate

Standard CAS: 1008139-18-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1008139-18-1
Multi CAS
No
Molecular Formula
C11H15N3O4
Molecular Weight
253.250000
Exact Mass
253.106256
SMILES
CC1=C(C=C(C=N1)[N+](=O)[O-])NC(=O)OC(C)(C)C
InChI
InChI=1S/C11H15N3O4/c1-7-9(5-8(6-12-7)14(16)17)13-10(15)18-11(2,3)4/h5-6H,1-4H3,(H,13,15)
InChIKey
BOOVJRCGLILENB-UHFFFAOYSA-N
Synonyms
tert-Butyl (2-methyl-5-nitropyridin-3-yl)carbamate 3-(Boc-amino)-2-methyl-5-nitropyridine tert-butyl N-(2-methyl-5-nitropyridin-3-yl)carbamate MFCD23106137 tert-butyl N-(2-methyl-5-nitro-3-pyridyl)carbamate

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
65.49
TPSA
94.36

LogP / Solubility

WLOGP
2.65
MLOGP
2.33
XLogP3
1.6
Consensus LogP
2.19
Log S (ESOL)
-3.19
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.55
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.74
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.39

Drug-likeness / Medicinal Chemistry

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

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