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MFCD22383937 molecular structure
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5-bromo-3-N-cyclopentylpyridine-2,3-diamine

ChemBase ID: 71391
Molecular Formular: C10H14BrN3
Molecular Mass: 256.14226
Monoisotopic Mass: 255.03710946
SMILES and InChIs

SMILES:
c1(c(ncc(c1)Br)N)NC1CCCC1
Canonical SMILES:
Nc1ncc(cc1NC1CCCC1)Br
InChI:
InChI=1S/C10H14BrN3/c11-7-5-9(10(12)13-6-7)14-8-3-1-2-4-8/h5-6,8,14H,1-4H2,(H2,12,13)
InChIKey:
RYIQTTKYLSTGCB-UHFFFAOYSA-N

Cite this record

CBID:71391 http://www.chembase.cn/molecule-71391.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-3-N-cyclopentylpyridine-2,3-diamine
IUPAC Traditional name
5-bromo-3-N-cyclopentylpyridine-2,3-diamine
Synonyms
5-Bromo-3-N-cyclopentylpyridine-2,3-diamine
MDL Number
MFCD22383937
PubChem SID
162036981
PubChem CID
71299222

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 71299222 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.9107256  LogD (pH = 7.4) 2.1139517 
Log P 2.1173375  Molar Refractivity 63.1448 cm3
Polarizability 22.988771 Å3 Polar Surface Area 50.94 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
56 - 58 °C expand Show data source
56-58°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Purity
>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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