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156-56-9 molecular structure
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(2S)-2-amino-3-[(1R)-2-methylidenecyclopropyl]propanoic acid

ChemBase ID: 127770
Molecular Formular: C7H11NO2
Molecular Mass: 141.16774
Monoisotopic Mass: 141.0789786
SMILES and InChIs

SMILES:
O=C(O)[C@@H](N)C[C@@H]1C(=C)C1
Canonical SMILES:
N[C@H](C(=O)O)C[C@H]1CC1=C
InChI:
InChI=1S/C7H11NO2/c1-4-2-5(4)3-6(8)7(9)10/h5-6H,1-3,8H2,(H,9,10)/t5-,6+/m1/s1
InChIKey:
OOJZCXFXPZGUBJ-RITPCOANSA-N

Cite this record

CBID:127770 http://www.chembase.cn/molecule-127770.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-amino-3-[(1R)-2-methylidenecyclopropyl]propanoic acid
IUPAC Traditional name
hypoglycin
Synonyms
Hypoglycin A
Hypoglycine
2-Methylenecyclopropanylalanine
Hypoglycin
2-Methylenecyclopropanealanine
[S-(R*,S*)]-α-Amino-2-methylenecyclopropanepropanoic Acid
Hypoglycine A
(2S,4R)-Hypoglycin A
Hypoglycin
NSC 303803
β-(Methylenecyclopropyl)alanine
S-Hypoglycine A, 85%
CAS Number
156-56-9
PubChem SID
162222088
PubChem CID
11768666
CHEMBL
1615355
Chemspider ID
9943349
Wikipedia Title
Hypoglycin

DATA SOURCES

DATA SOURCES

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TRC
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.5154023  H Acceptors
H Donor LogD (pH = 5.5) -2.1111999 
LogD (pH = 7.4) -2.113977  Log P -2.1110315 
Molar Refractivity 36.6948 cm3 Polarizability 14.704802 Å3
Polar Surface Area 63.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
? g/100 ml (?°C) in water expand Show data source
Hot Ethanol expand Show data source
Water expand Show data source
Apperance
White to Off-White Solid expand Show data source
Melting Point
>200°C (dec.) expand Show data source
282°C (555.15 K) expand Show data source
Boiling Point
(? K) expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

Wikipedia Wikipedia TRC TRC
Toronto Research Chemicals - H998400 external link
A naturally occurring amino acid found in the Ackee (Blighia sapida), concentrated in the fruit of the plant. It is the causative agent of Jamaican Vomiting Sickness.

REFERENCES

REFERENCES

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  • • Hassall, et al.: Nature, 173, 356 (1954)
  • • Hassall, R., et al.: Biochem. J., 60, 334 (1954)
  • • Renner, et al.: Helv. Chim. Acta, 41, 589 (1954)
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PATENTS

PATENTS

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INTERNET

INTERNET

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