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607371-03-9 molecular structure
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5-bromo-4-N-ethylpyridine-3,4-diamine

ChemBase ID: 180459
Molecular Formular: C7H10BrN3
Molecular Mass: 216.0784
Monoisotopic Mass: 215.00580934
SMILES and InChIs

SMILES:
c1c(c(c(cn1)Br)NCC)N
Canonical SMILES:
CCNc1c(N)cncc1Br
InChI:
InChI=1S/C7H10BrN3/c1-2-11-7-5(8)3-10-4-6(7)9/h3-4H,2,9H2,1H3,(H,10,11)
InChIKey:
GMVUJEJUOUSPCP-UHFFFAOYSA-N

Cite this record

CBID:180459 http://www.chembase.cn/molecule-180459.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-4-N-ethylpyridine-3,4-diamine
IUPAC Traditional name
5-bromo-4-N-ethylpyridine-3,4-diamine
Synonyms
5-bromo-N4-ethylpyridine-3,4-diamine
CAS Number
607371-03-9
PubChem SID
164236369
PubChem CID
24903729

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Chemik
CHHZ03809 external link Add to cart Please log in.
Data Source Data ID
PubChem 24903729 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.43326733  LogD (pH = 7.4) 0.165793 
Log P 0.52498615  Molar Refractivity 51.1667 cm3
Polarizability 18.247366 Å3 Polar Surface Area 50.94 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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