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263270-02-6 molecular structure
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tert-butyl 5-bromopyridine-3-carboxylate

ChemBase ID: 87682
Molecular Formular: C10H12BrNO2
Molecular Mass: 258.11178
Monoisotopic Mass: 257.00514063
SMILES and InChIs

SMILES:
n1cc(cc(c1)Br)C(=O)OC(C)(C)C
Canonical SMILES:
Brc1cncc(c1)C(=O)OC(C)(C)C
InChI:
InChI=1S/C10H12BrNO2/c1-10(2,3)14-9(13)7-4-8(11)6-12-5-7/h4-6H,1-3H3
InChIKey:
DINKXUCRJBUQAZ-UHFFFAOYSA-N

Cite this record

CBID:87682 http://www.chembase.cn/molecule-87682.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 5-bromopyridine-3-carboxylate
IUPAC Traditional name
tert-butyl 5-bromopyridine-3-carboxylate
Synonyms
tert-Butyl 5-bromonicotinate 98%
5-BROMO-3-PYRIDINECARBOXYLIC ACID TERT-BUTYL ESTER
tert-Butyl 5-broMonicotinate
CAS Number
263270-02-6
MDL Number
MFCD07367903
PubChem SID
162074722
PubChem CID
18422124

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 18422124 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5817163  LogD (pH = 7.4) 2.581762 
Log P 2.5817626  Molar Refractivity 57.3548 cm3
Polarizability 22.241804 Å3 Polar Surface Area 39.19 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
53-55°C expand Show data source
Storage Warning
Irritant/Keep Cold expand Show data source
Purity
97% expand Show data source
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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