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1060801-13-9 molecular structure
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tert-butyl N-(4-chloro-6-formylpyridin-2-yl)carbamate

ChemBase ID: 814912
Molecular Formular: C11H13ClN2O3
Molecular Mass: 256.68552
Monoisotopic Mass: 256.06146997
SMILES and InChIs

SMILES:
N(C(=O)OC(C)(C)C)c1nc(cc(c1)Cl)C=O
Canonical SMILES:
O=Cc1cc(Cl)cc(n1)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C11H13ClN2O3/c1-11(2,3)17-10(16)14-9-5-7(12)4-8(6-15)13-9/h4-6H,1-3H3,(H,13,14,16)
InChIKey:
GLEGJIWKRIUDJP-UHFFFAOYSA-N

Cite this record

CBID:814912 http://www.chembase.cn/molecule-814912.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-(4-chloro-6-formylpyridin-2-yl)carbamate
IUPAC Traditional name
tert-butyl N-(4-chloro-6-formylpyridin-2-yl)carbamate
Synonyms
tert-butyl 4-chloro-6-formylpyridin-2-ylcarbamate
CAS Number
1060801-13-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O37151 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O37151 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.790835  H Acceptors
H Donor LogD (pH = 5.5) 3.2520652 
LogD (pH = 7.4) 3.2520802  Log P 3.252082 
Molar Refractivity 65.5104 cm3 Polarizability 24.40249 Å3
Polar Surface Area 68.29 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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