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76644-74-1 molecular structure
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1H-isoindol-3-amine hydrochloride

ChemBase ID: 85189
Molecular Formular: C8H9ClN2
Molecular Mass: 168.62346
Monoisotopic Mass: 168.04542598
SMILES and InChIs

SMILES:
N1=C(c2ccccc2C1)N.Cl
Canonical SMILES:
NC1=NCc2c1cccc2.Cl
InChI:
InChI=1S/C8H8N2.ClH/c9-8-7-4-2-1-3-6(7)5-10-8;/h1-4H,5H2,(H2,9,10);1H
InChIKey:
MRLAJFUGSBSFDH-UHFFFAOYSA-N

Cite this record

CBID:85189 http://www.chembase.cn/molecule-85189.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1H-isoindol-3-amine hydrochloride
IUPAC Traditional name
3H-isoindol-1-amine hydrochloride
Synonyms
1H-isoindol-3-amine hydrochloride
1H-Isoindol-3-amine hydrochloride
3-Amino-1H-isoindole hydrochloride
3-Amino-1H-isoindole hydrochloride
3-氨基-1H-异吲哚 盐酸盐
CAS Number
76644-74-1
MDL Number
MFCD00191737
PubChem SID
162072305
24866042
PubChem CID
2795203

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2795203 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.561257  H Acceptors
H Donor LogD (pH = 5.5) -1.5324831 
LogD (pH = 7.4) -0.9853683  Log P 0.86861765 
Molar Refractivity 40.7669 cm3 Polarizability 15.131948 Å3
Polar Surface Area 38.38 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
130 °C (dec.)(lit.) expand Show data source
130°C expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Salt Data
HCl expand Show data source
Empirical Formula (Hill Notation)
C8H8N2 · HCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 415928 external link
Packaging
1, 5 g in glass bottle
Application

• Reactant for preparation of compounds for use in genetic assays1,2

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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