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219803-57-3 molecular structure
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(2S)-2-aminobut-3-en-1-ol hydrochloride

ChemBase ID: 800863
Molecular Formular: C4H10ClNO
Molecular Mass: 123.5813
Monoisotopic Mass: 123.04509163
SMILES and InChIs

SMILES:
Cl.C([C@H](C=C)N)O
Canonical SMILES:
N[C@@H](C=C)CO.Cl
InChI:
InChI=1S/C4H9NO.ClH/c1-2-4(5)3-6;/h2,4,6H,1,3,5H2;1H/t4-;/m0./s1
InChIKey:
DWGZNOXQUQANQJ-WCCKRBBISA-N

Cite this record

CBID:800863 http://www.chembase.cn/molecule-800863.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-aminobut-3-en-1-ol hydrochloride
IUPAC Traditional name
(2S)-2-aminobut-3-en-1-ol hydrochloride
Synonyms
(S)-2-Amino-but-3-en-1-ol hydrochloride
CAS Number
219803-57-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O16937 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O16937 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.085574  H Acceptors
H Donor LogD (pH = 5.5) -3.4839005 
LogD (pH = 7.4) -2.3670812  Log P -0.524544 
Molar Refractivity 25.044 cm3 Polarizability 10.001002 Å3
Polar Surface Area 46.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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