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7250-19-3 molecular structure
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1H-indol-3-amine

ChemBase ID: 30747
Molecular Formular: C8H8N2
Molecular Mass: 132.16252
Monoisotopic Mass: 132.06874827
SMILES and InChIs

SMILES:
[nH]1cc(c2c1cccc2)N
Canonical SMILES:
Nc1c[nH]c2c1cccc2
InChI:
InChI=1S/C8H8N2/c9-7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,9H2
InChIKey:
TXQAZWIBPGKHOX-UHFFFAOYSA-N

Cite this record

CBID:30747 http://www.chembase.cn/molecule-30747.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1H-indol-3-amine
IUPAC Traditional name
indoleamine
Synonyms
1H-Indol-3-ylamine
1H-indol-3-amine
CAS Number
7250-19-3
MDL Number
MFCD03848224
PubChem SID
160994054
PubChem CID
230280

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 230280 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.161123  H Acceptors
H Donor LogD (pH = 5.5) 1.2430807 
LogD (pH = 7.4) 1.2430818  Log P 1.2430818 
Molar Refractivity 41.8449 cm3 Polarizability 16.747385 Å3
Polar Surface Area 41.81 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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