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275383-96-5 molecular structure
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tert-butyl N-(5,6-dichloropyridin-3-yl)carbamate

ChemBase ID: 288852
Molecular Formular: C10H12Cl2N2O2
Molecular Mass: 263.12048
Monoisotopic Mass: 262.02758299
SMILES and InChIs

SMILES:
O=C(OC(C)(C)C)Nc1cc(Cl)c(Cl)nc1
Canonical SMILES:
O=C(OC(C)(C)C)Nc1cnc(c(c1)Cl)Cl
InChI:
InChI=1S/C10H12Cl2N2O2/c1-10(2,3)16-9(15)14-6-4-7(11)8(12)13-5-6/h4-5H,1-3H3,(H,14,15)
InChIKey:
DKHGGFHSPXVTDE-UHFFFAOYSA-N

Cite this record

CBID:288852 http://www.chembase.cn/molecule-288852.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-(5,6-dichloropyridin-3-yl)carbamate
IUPAC Traditional name
tert-butyl N-(5,6-dichloropyridin-3-yl)carbamate
Synonyms
tert-Butyl 5,6-dichloropyridin-3-ylcarbamate
CAS Number
275383-96-5
PubChem SID
180674383
PubChem CID
22485189

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 22485189 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.291254  H Acceptors
H Donor LogD (pH = 5.5) 3.094801 
LogD (pH = 7.4) 3.0947957  Log P 3.0948012 
Molar Refractivity 64.8642 cm3 Polarizability 24.486328 Å3
Polar Surface Area 51.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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