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941294-58-2 molecular structure
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tert-butyl 6-bromopyridine-3-carboxylate

ChemBase ID: 75544
Molecular Formular: C10H12BrNO2
Molecular Mass: 258.11178
Monoisotopic Mass: 257.00514063
SMILES and InChIs

SMILES:
n1cc(ccc1Br)C(=O)OC(C)(C)C
Canonical SMILES:
Brc1ccc(cn1)C(=O)OC(C)(C)C
InChI:
InChI=1S/C10H12BrNO2/c1-10(2,3)14-9(13)7-4-5-8(11)12-6-7/h4-6H,1-3H3
InChIKey:
RTRMFSKLFAYIDW-UHFFFAOYSA-N

Cite this record

CBID:75544 http://www.chembase.cn/molecule-75544.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 6-bromopyridine-3-carboxylate
IUPAC Traditional name
tert-butyl 6-bromopyridine-3-carboxylate
Synonyms
(tert-Butyl) 6-bromopyridine-3-carboxylate
(tert-Butyl) 6-bromonicotinate 98%
CAS Number
941294-58-2
MDL Number
MFCD09264580
PubChem SID
162040462
PubChem CID
26369925

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR11518 external link Add to cart Please log in.
Data Source Data ID
PubChem 26369925 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7872841  LogD (pH = 7.4) 2.7872846 
Log P 2.7872846  Molar Refractivity 58.197 cm3
Polarizability 22.290705 Å3 Polar Surface Area 39.19 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant/Keep Cold expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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