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474645-97-1 molecular structure
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(3R)-3-aminopentanenitrile; methanesulfonic acid

ChemBase ID: 160373
Molecular Formular: C6H14N2O3S
Molecular Mass: 194.25196
Monoisotopic Mass: 194.07251332
SMILES and InChIs

SMILES:
C([C@@H](CC)N)C#N.S(=O)(=O)(O)C
Canonical SMILES:
CS(=O)(=O)O.CC[C@H](CC#N)N
InChI:
InChI=1S/C5H10N2.CH4O3S/c1-2-5(7)3-4-6;1-5(2,3)4/h5H,2-3,7H2,1H3;1H3,(H,2,3,4)/t5-;/m1./s1
InChIKey:
YFUWGHZSEBRWEO-NUBCRITNSA-N

Cite this record

CBID:160373 http://www.chembase.cn/molecule-160373.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R)-3-aminopentanenitrile; methanesulfonic acid
IUPAC Traditional name
(3R)-3-aminopentanenitrile; methanesulfonic acid
Synonyms
(3R)-3-Amino-pentanenitrile Methanesulfonate
((R)-2-Cyano-1-ethylethyl)ammonium Methanesulfonate
(R)-3-Aminopentanenitrile Methanesulfonic Acid Salt
CAS Number
474645-97-1
PubChem SID
162254508
PubChem CID
57350099

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A618890 external link Add to cart
PubChem 57350099 external link
Data Source Data ID Price
TRC
A618890 external link Add to cart Please log in.
Data Source Data ID
PubChem 57350099 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.4027212  LogD (pH = 7.4) -0.7188815 
Log P 0.086583465  Molar Refractivity 28.6249 cm3
Polarizability 11.307113 Å3 Polar Surface Area 49.81 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dimethylformamide expand Show data source
DMSO expand Show data source
Apperance
White Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A618890 external link
Intermediate in the preparation of quinolines.

REFERENCES

REFERENCES

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  • • Williams, P., et al.: J. Nat. Prod., 65, 29 (2002)
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PATENTS

PATENTS

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INTERNET

INTERNET

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