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7570-49-2 molecular structure
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2-methyl-1H-indol-5-amine

ChemBase ID: 90094
Molecular Formular: C9H10N2
Molecular Mass: 146.1891
Monoisotopic Mass: 146.08439833
SMILES and InChIs

SMILES:
[nH]1c2c(cc(cc2)N)cc1C
Canonical SMILES:
Nc1ccc2c(c1)cc([nH]2)C
InChI:
InChI=1S/C9H10N2/c1-6-4-7-5-8(10)2-3-9(7)11-6/h2-5,11H,10H2,1H3
InChIKey:
JQULCCZIXYRBSE-UHFFFAOYSA-N

Cite this record

CBID:90094 http://www.chembase.cn/molecule-90094.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-1H-indol-5-amine
IUPAC Traditional name
2-methyl-1H-indol-5-amine
Synonyms
2-Methylindol-5-ylamine
5-Amino-2-methylindole
2-methyl-1H-indol-5-amine
5-Amino-2-methylindole 95%
5-氨基-2-甲基吲哚
CAS Number
7570-49-2
MDL Number
MFCD02093426
PubChem SID
24874495
162076949
PubChem CID
2733992

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.560188  H Acceptors
H Donor LogD (pH = 5.5) 1.4341052 
LogD (pH = 7.4) 1.4425347  Log P 1.4426432 
Molar Refractivity 46.9946 cm3 Polarizability 18.50577 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
153-157 °C(lit.) expand Show data source
153-157°C expand Show data source
156 - 157°C expand Show data source
Hydrophobicity(logP)
1.404 expand Show data source
Storage Warning
Irritant/Light Sensitive/Stench/Store under Argon/Keep Cold expand Show data source
European Hazard Symbols
X expand Show data source
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
22 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
36 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H301 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P264-P270-P301+P310-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C9H10N2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 525588 external link
Packaging
5 g in glass bottle
Application
Reactant for preparation of:
• Cytotoxic and antimitotic agents1
• Potential antimicrobial aminoketones2
• Inhibitors of monoamine oxidase (MAO)3
• Protein kinase c theta (PKCθ) inhibitors4
• Factor Xa inhibitors5
• Inhibitors of vascular endothelial growth factor type 2 (VEGFR-2)6
• Demethylasterriquinone B1receptor ligands7

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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