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1005-19-2 molecular structure
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bicyclo[4.2.0]octa-1(6),2,4-trien-7-ylmethanamine

ChemBase ID: 260256
Molecular Formular: C9H11N
Molecular Mass: 133.19034
Monoisotopic Mass: 133.08914936
SMILES and InChIs

SMILES:
c12c(C(C1)CN)cccc2
Canonical SMILES:
NCC1Cc2c1cccc2
InChI:
InChI=1S/C9H11N/c10-6-8-5-7-3-1-2-4-9(7)8/h1-4,8H,5-6,10H2
InChIKey:
UOQNRKZMXTYCNA-UHFFFAOYSA-N

Cite this record

CBID:260256 http://www.chembase.cn/molecule-260256.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bicyclo[4.2.0]octa-1(6),2,4-trien-7-ylmethanamine
IUPAC Traditional name
bicyclo[4.2.0]octa-1(6),2,4-trien-7-ylmethanamine
Synonyms
bicyclo[4.2.0]octa-1(6),2,4-trien-7-ylmethanamine
CAS Number
1005-19-2
MDL Number
MFCD06213241
PubChem SID
164316166
PubChem CID
12370456

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-45115 external link Add to cart Please log in.
Data Source Data ID
PubChem 12370456 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.6520433  LogD (pH = 7.4) -0.94615597 
Log P 1.3577751  Molar Refractivity 42.396 cm3
Polarizability 16.533798 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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