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1196156-58-7 molecular structure
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tert-butyl N-[6-(2-aminoethyl)pyridin-3-yl]carbamate

ChemBase ID: 814225
Molecular Formular: C12H19N3O2
Molecular Mass: 237.29816
Monoisotopic Mass: 237.14772686
SMILES and InChIs

SMILES:
N(C(=O)OC(C)(C)C)c1cnc(cc1)CCN
Canonical SMILES:
NCCc1ccc(cn1)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C12H19N3O2/c1-12(2,3)17-11(16)15-10-5-4-9(6-7-13)14-8-10/h4-5,8H,6-7,13H2,1-3H3,(H,15,16)
InChIKey:
NMXPNYSGBHFIGD-UHFFFAOYSA-N

Cite this record

CBID:814225 http://www.chembase.cn/molecule-814225.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-[6-(2-aminoethyl)pyridin-3-yl]carbamate
IUPAC Traditional name
tert-butyl N-[6-(2-aminoethyl)pyridin-3-yl]carbamate
Synonyms
tert-butyl 6-(2-aminoethyl)pyridin-3-ylcarbamate
CAS Number
1196156-58-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.476961  H Acceptors
H Donor LogD (pH = 5.5) -1.8877745 
LogD (pH = 7.4) -1.0280173  Log P 1.1107876 
Molar Refractivity 66.8439 cm3 Polarizability 25.660786 Å3
Polar Surface Area 77.24 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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