CAS RN: 1062134-25-1
6-Methyl-5-nitro-pyridin-2-yl)-carbamic acid tert-butyl ester
Product Availability
Choose a grade to view its available package options.
3 package records0 with current stock1 grade group
- Product code: starshine_CAS1062134-25-1
- Purity/Analytical Methods: >99.0%
1062134-25-1 / tert-butyl N-(6-methyl-5-nitro-2-pyridinyl)carbamate
tert-Butyl (6-methyl-5-nitropyridin-2-yl)carbamate | tert-butyl N-(6-methyl-5-nitropyridin-2-yl)carbamate | MFCD12032220
Basic Information
CAS
1062134-25-1
Multi CAS
No
Molecular Formula
C11H15N3O4
Molecular Weight
253.250000
Exact Mass
253.106256
SMILES
CC1=C(C=CC(=N1)NC(=O)OC(C)(C)C)[N+](=O)[O-]
InChI
InChI=1S/C11H15N3O4/c1-7-8(14(16)17)5-6-9(12-7)13-10(15)18-11(2,3)4/h5-6H,1-4H3,(H,12,13,15)
InChIKey
VSNSCGBZXFVXBR-UHFFFAOYSA-N
Synonyms
tert-Butyl (6-methyl-5-nitropyridin-2-yl)carbamate
tert-butyl N-(6-methyl-5-nitropyridin-2-yl)carbamate
MFCD12032220
SCHEMBL30051515
2-(Boc-amino)-6-methyl-5-nitropyridine
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
2
Consensus LogP
2.33
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
Customers Also Viewed
-
N-(5-amino-4-methyl-2-pyridinyl)-carbamic acid 1,1-dimethylethyl ester
- CAS RN: 1062134-50-2
- Product Code: starshine_CAS1062134-50-2
- Purity/Analytical method: >99.0%
-
ZIF-90
- CAS RN: 1062147-37-8
- Product Code: starshine_CAS1062147-37-8
- Purity/Analytical method: >99.0%
-
Isa-NHC
- CAS RN: 1062158-63-7
- Product Code: starshine_CAS1062158-63-7
- Purity/Analytical method: >99.0%
-
WAY-600
- CAS RN: 1062159-35-6
- Product Code: starshine_CAS1062159-35-6
- Purity/Analytical method: >99.0%
-
WYE-687
- CAS RN: 1062161-90-3
- Product Code: starshine_CAS1062161-90-3
- Purity/Analytical method: >99.0%
-
WYE-354
- CAS RN: 1062169-56-5
- Product Code: starshine_CAS1062169-56-5
- Purity/Analytical method: >99.0%
