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2257-85-4 molecular structure
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5-amino-2-methyl-2,3-dihydro-1H-isoindole-1,3-dione

ChemBase ID: 145453
Molecular Formular: C9H8N2O2
Molecular Mass: 176.17202
Monoisotopic Mass: 176.05857751
SMILES and InChIs

SMILES:
CN1C(=O)c2ccc(cc2C1=O)N
Canonical SMILES:
Nc1ccc2c(c1)C(=O)N(C2=O)C
InChI:
InChI=1S/C9H8N2O2/c1-11-8(12)6-3-2-5(10)4-7(6)9(11)13/h2-4H,10H2,1H3
InChIKey:
KMEBUNSLFRQSEM-UHFFFAOYSA-N

Cite this record

CBID:145453 http://www.chembase.cn/molecule-145453.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-amino-2-methyl-2,3-dihydro-1H-isoindole-1,3-dione
IUPAC Traditional name
5-amino-2-methylisoindole-1,3-dione
Synonyms
4-Amino-N-methylphthalimide
5-Amino-2-methylisoindoline-1,3-dione
5-Amino-2-methyl-isoindole-1,3-dione
N-甲基-4-氨基邻苯二甲酰亚胺
CAS Number
2257-85-4
2307-00-8
MDL Number
MFCD00012081
PubChem SID
162239659
24854888
PubChem CID
726931

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.08799001  LogD (pH = 7.4) 0.08817084 
Log P 0.08817315  Molar Refractivity 48.9119 cm3
Polarizability 17.152279 Å3 Polar Surface Area 63.4 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
246-248 °C(lit.) expand Show data source
247 - 249°C expand Show data source
Hydrophobicity(logP)
0.797 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
26-37/39 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
Purity
95% expand Show data source
95+% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C9H8N2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 247715 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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