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868736-63-4 molecular structure
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tert-butyl N-(6-ethynylpyridin-3-yl)carbamate

ChemBase ID: 813968
Molecular Formular: C12H14N2O2
Molecular Mass: 218.25176
Monoisotopic Mass: 218.1055277
SMILES and InChIs

SMILES:
N(C(=O)OC(C)(C)C)c1cnc(cc1)C#C
Canonical SMILES:
C#Cc1ccc(cn1)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C12H14N2O2/c1-5-9-6-7-10(8-13-9)14-11(15)16-12(2,3)4/h1,6-8H,2-4H3,(H,14,15)
InChIKey:
VFWRVGNDDMFNCN-UHFFFAOYSA-N

Cite this record

CBID:813968 http://www.chembase.cn/molecule-813968.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-(6-ethynylpyridin-3-yl)carbamate
IUPAC Traditional name
tert-butyl N-(6-ethynylpyridin-3-yl)carbamate
Synonyms
tert-butyl 6-ethynylpyridin-3-ylcarbamate
CAS Number
868736-63-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O36086 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O36086 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.5157  H Acceptors
H Donor LogD (pH = 5.5) 2.2025976 
LogD (pH = 7.4) 2.2032092  Log P 2.2032201 
Molar Refractivity 58.9936 cm3 Polarizability 23.11006 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

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PATENTS

PATENTS

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INTERNET

INTERNET

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