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164799-15-9 molecular structure
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(1R,5S,6R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-amine

ChemBase ID: 63434
Molecular Formular: C6H12N2
Molecular Mass: 112.17288
Monoisotopic Mass: 112.10004839
SMILES and InChIs

SMILES:
[C@H]12[C@H](N)[C@H]1CN(C)C2
Canonical SMILES:
N[C@@H]1[C@@H]2[C@H]1CN(C2)C
InChI:
InChI=1S/C6H12N2/c1-8-2-4-5(3-8)6(4)7/h4-6H,2-3,7H2,1H3/t4-,5+,6+
InChIKey:
YSRSYYHGSQMAFV-FMCRUOTFSA-N

Cite this record

CBID:63434 http://www.chembase.cn/molecule-63434.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,5S,6R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-amine
IUPAC Traditional name
(1R,5S,6R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-amine
Synonyms
Exo-3-Methyl-6-amino-3-azabicyclo[3.1.0]hexane
CAS Number
164799-15-9
MDL Number
MFCD17214390
PubChem SID
162029173
PubChem CID
55284834

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
068752 external link Add to cart Please log in.
Data Source Data ID
PubChem 55284834 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -6.0408974  LogD (pH = 7.4) -3.9233274 
Log P -0.99286884  Molar Refractivity 33.1985 cm3
Polarizability 13.381781 Å3 Polar Surface Area 29.26 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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