Home > Compound List > Compound details
127797-12-0 molecular structure
click picture or here to close

1-methyl-2,3-dihydro-1H-isoindole

ChemBase ID: 285647
Molecular Formular: C9H11N
Molecular Mass: 133.19034
Monoisotopic Mass: 133.08914936
SMILES and InChIs

SMILES:
N1C(c2c(C1)cccc2)C
Canonical SMILES:
CC1NCc2c1cccc2
InChI:
InChI=1S/C9H11N/c1-7-9-5-3-2-4-8(9)6-10-7/h2-5,7,10H,6H2,1H3
InChIKey:
UWMCJDIBDVFVFT-UHFFFAOYSA-N

Cite this record

CBID:285647 http://www.chembase.cn/molecule-285647.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-2,3-dihydro-1H-isoindole
IUPAC Traditional name
1-methyl-2,3-dihydro-1H-isoindole
Synonyms
1-methyl-2,3-dihydro-1H-isoindole
1-methylisoindoline
CAS Number
127797-12-0
MDL Number
MFCD19217190
PubChem SID
180671178
PubChem CID
14491714

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 14491714 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.4788831  LogD (pH = 7.4) -0.4132973 
Log P 1.699397  Molar Refractivity 42.2794 cm3
Polarizability 16.691422 Å3 Polar Surface Area 12.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.555 expand Show data source
Purity
95% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle