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643007-93-6 molecular structure
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N-(2H-1,3-benzodioxol-5-ylmethyl)cyclopropanamine

ChemBase ID: 312359
Molecular Formular: C11H13NO2
Molecular Mass: 191.22642
Monoisotopic Mass: 191.09462866
SMILES and InChIs

SMILES:
c12c(OCO1)ccc(c2)CNC1CC1
Canonical SMILES:
C1Oc2c(O1)cc(cc2)CNC1CC1
InChI:
InChI=1S/C11H13NO2/c1-4-10-11(14-7-13-10)5-8(1)6-12-9-2-3-9/h1,4-5,9,12H,2-3,6-7H2
InChIKey:
HROUFMHZMXWOHI-UHFFFAOYSA-N

Cite this record

CBID:312359 http://www.chembase.cn/molecule-312359.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(2H-1,3-benzodioxol-5-ylmethyl)cyclopropanamine
IUPAC Traditional name
N-(2H-1,3-benzodioxol-5-ylmethyl)cyclopropanamine
Synonyms
(1,3-benzodioxol-5-ylmethyl)cyclopropylamine
CAS Number
643007-93-6
MDL Number
MFCD07408138

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 9070849 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.4829146  LogD (pH = 7.4) -0.13884564 
Log P 1.6203927  Molar Refractivity 52.2841 cm3
Polarizability 20.94926 Å3 Polar Surface Area 30.49 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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