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334618-07-4 molecular structure
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(3S)-piperidin-3-amine

ChemBase ID: 160437
Molecular Formular: C5H12N2
Molecular Mass: 100.16218
Monoisotopic Mass: 100.10004839
SMILES and InChIs

SMILES:
C1CCNC[C@H]1N
Canonical SMILES:
N[C@H]1CCCNC1
InChI:
InChI=1S/C5H12N2/c6-5-2-1-3-7-4-5/h5,7H,1-4,6H2/t5-/m0/s1
InChIKey:
PEUGKEHLRUVPAN-YFKPBYRVSA-N

Cite this record

CBID:160437 http://www.chembase.cn/molecule-160437.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S)-piperidin-3-amine
IUPAC Traditional name
(3S)-piperidin-3-amine
Synonyms
(3S)-3-Piperidinamine Dihydochloride
(S)-(+)-3-Aminopiperidine Dihydrochloride
CAS Number
334618-07-4
PubChem SID
162254572
PubChem CID
855017

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A627935 external link Add to cart
PubChem 855017 external link
Data Source Data ID Price
TRC
A627935 external link Add to cart Please log in.
Data Source Data ID
PubChem 855017 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -5.5423007  LogD (pH = 7.4) -3.3890278 
Log P -0.5242977  Molar Refractivity 29.8544 cm3
Polarizability 12.272833 Å3 Polar Surface Area 38.05 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Water expand Show data source
Apperance
Off-White to Pale Yellow Solid expand Show data source
Melting Point
212°C dec. expand Show data source
Storage Condition
Hygroscopic, -20°C Freezer, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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  • • Ishikawa, M., et al.: Bioorg. Med. Chem., 14, 2131 (2006)
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PATENTS

PATENTS

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INTERNET

INTERNET

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