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883-44-3 molecular structure
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2-(3-hydroxypropyl)-2,3-dihydro-1H-isoindole-1,3-dione

ChemBase ID: 151275
Molecular Formular: C11H11NO3
Molecular Mass: 205.20994
Monoisotopic Mass: 205.07389322
SMILES and InChIs

SMILES:
c1ccc2c(c1)C(=O)N(C2=O)CCCO
Canonical SMILES:
OCCCN1C(=O)c2c(C1=O)cccc2
InChI:
InChI=1S/C11H11NO3/c13-7-3-6-12-10(14)8-4-1-2-5-9(8)11(12)15/h1-2,4-5,13H,3,6-7H2
InChIKey:
BSMILTTURCQDGJ-UHFFFAOYSA-N

Cite this record

CBID:151275 http://www.chembase.cn/molecule-151275.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3-hydroxypropyl)-2,3-dihydro-1H-isoindole-1,3-dione
IUPAC Traditional name
2-(3-hydroxypropyl)isoindole-1,3-dione
Synonyms
N-(3-Hydroxypropyl)phthalimide
2-(3-Hydroxypropyl)isoindoline-1,3-dione
3-Phthalimido-1-propanol
N-(3-羟丙基)酞亚胺
CAS Number
883-44-3
EC Number
212-931-1
MDL Number
MFCD00023097
Beilstein Number
158489
PubChem SID
162245431
24846594
PubChem CID
70160

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 70160 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.931622  H Acceptors
H Donor LogD (pH = 5.5) 0.28695682 
LogD (pH = 7.4) 0.28695682  Log P 0.28695682 
Molar Refractivity 55.3692 cm3 Polarizability 20.314293 Å3
Polar Surface Area 57.61 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
74-76 °C(lit.) expand Show data source
75-80°C expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C11H11NO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 103063 external link
Packaging
25 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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