tert-butyl 4-(6-chloro-3-nitropyridin-2-yl)piperazine-1-carboxylate|4-(6-Chloro-3-nitropyridin-2-yl)piperazine, N1-BOC protected 95+%|tert-Butyl 4-(6-chloro-3-nitropyridin-2-yl)piperazine-1-carboxyl...

General Information

Structure

Molecular Formula

C₁₄H₁₉ClN₄O₄

Molecular Mass

342.77806

Exact Mass

342.10948279

Charge

InChI

InChI=1S/C14H19ClN4O4/c1-14(2,3)23-13(20)18-8-6-17(7-9-18)12-10(19(21)22)4-5-11(15)16-12/h4-5H,6-9H2,1-3H3

InChIKey

ZTZUFALUKUFVNF-UHFFFAOYSA-N

Canonic Smiles

Clc1ccc(c(n1)N1CCN(CC1)C(=O)OC(C)(C)C)[N+](=O)[O-]

Isomeric Smiles

c1(c([N+](=O)[O-])ccc(n1)Cl)N1CCN(C(=O)OC(C)(C)C)CC1

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

2.9695454

LogD (pH = 7.4)

2.9695456

Log P

2.9695456

Molar Refractivity

87.5845

Polarizability

32.28318

Polar Surface Area

91.49

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

tert-butyl 4-(6-chloro-3-nitropyridin-2-yl)piperazine-1-carboxylate

Synonyms

4-(6-Chloro-3-nitropyridin-2-yl)piperazine, N1-BOC protected 95+%tert-Butyl 4-(6-chloro-3-nitropyridin-2-yl)piperazine-1-carboxylatetert-Butyl 4-(6-chloro-3-nitropyridin-2-yl)-piperazine-1-carboxylatetert-butyl 4-(6-chloro-3-nitropyridin-2-yl)piperazine-1-carboxylate

IUPAC name

tert-butyl 4-(6-chloro-3-nitropyridin-2-yl)piperazine-1-carboxylate

Names and Identifiers

Registration numbers

MDL Number

MFCD16890138

PubChem SID

162056685

PubChem CID

49757487

Registration numbers

Properties