Home > Compound List > Compound details
1192472-59-5 molecular structure
click picture or here to close

tert-butyl N-(5-ethynylpyridin-3-yl)carbamate

ChemBase ID: 813963
Molecular Formular: C12H14N2O2
Molecular Mass: 218.25176
Monoisotopic Mass: 218.1055277
SMILES and InChIs

SMILES:
N(C(=O)OC(C)(C)C)c1cncc(c1)C#C
Canonical SMILES:
C#Cc1cncc(c1)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C12H14N2O2/c1-5-9-6-10(8-13-7-9)14-11(15)16-12(2,3)4/h1,6-8H,2-4H3,(H,14,15)
InChIKey:
DPNIQHZDUOWFHM-UHFFFAOYSA-N

Cite this record

CBID:813963 http://www.chembase.cn/molecule-813963.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-(5-ethynylpyridin-3-yl)carbamate
IUPAC Traditional name
tert-butyl N-(5-ethynylpyridin-3-yl)carbamate
Synonyms
tert-butyl 5-ethynylpyridin-3-ylcarbamate
CAS Number
1192472-59-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O36081 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O36081 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.25131  H Acceptors
H Donor LogD (pH = 5.5) 1.8146827 
LogD (pH = 7.4) 1.8173301  Log P 1.8173698 
Molar Refractivity 59.3656 cm3 Polarizability 23.10788 Å3
Polar Surface Area 51.22 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

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle