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374537-99-2 molecular structure
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5-bromo-1H-indol-7-amine

ChemBase ID: 61529
Molecular Formular: C8H7BrN2
Molecular Mass: 211.05858
Monoisotopic Mass: 209.97926023
SMILES and InChIs

SMILES:
c1(cc(c2c(c1)cc[nH]2)N)Br
Canonical SMILES:
Brc1cc(N)c2c(c1)cc[nH]2
InChI:
InChI=1S/C8H7BrN2/c9-6-3-5-1-2-11-8(5)7(10)4-6/h1-4,11H,10H2
InChIKey:
ZRTCJQGCGWZTAG-UHFFFAOYSA-N

Cite this record

CBID:61529 http://www.chembase.cn/molecule-61529.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-1H-indol-7-amine
IUPAC Traditional name
5-bromo-1H-indol-7-amine
Synonyms
5-Bromo-1H-indol-7-amine
5-Bromo-7-indolamine
7-Amino-5-bromoindole
7-氨基-5-溴吲哚
CAS Number
374537-99-2
EC Number
000-000-0
MDL Number
MFCD02093961
PubChem SID
162027270
PubChem CID
7010313

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7010313 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.122036  H Acceptors
H Donor LogD (pH = 5.5) 1.9870144 
LogD (pH = 7.4) 2.011513  Log P 2.0118344 
Molar Refractivity 49.4677 cm3 Polarizability 19.367504 Å3
Polar Surface Area 41.81 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
104-105°C expand Show data source
Storage Warning
Air Sensitive expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
X expand Show data source
UN Number
UN2811 expand Show data source
MSDS Link
Download expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22 expand Show data source
Safety Statements
9-36/37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H331-H302-H312 expand Show data source
GHS Precautionary statements
P261-P280-P302+P352-P321-P405-P501A 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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