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80-68-2 molecular structure
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2-amino-3-hydroxybutanoic acid

ChemBase ID: 102789
Molecular Formular: C4H9NO3
Molecular Mass: 119.11916
Monoisotopic Mass: 119.05824315
SMILES and InChIs

SMILES:
CC(O)C(N)C(=O)O
Canonical SMILES:
CC(C(C(=O)O)N)O
InChI:
InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)
InChIKey:
AYFVYJQAPQTCCC-UHFFFAOYSA-N

Cite this record

CBID:102789 http://www.chembase.cn/molecule-102789.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-3-hydroxybutanoic acid
IUPAC Traditional name
threonine(L)
Synonyms
DL-2-Amino-3-hydroxybutyric acid
DL-THREONINE
(+/-)-2-Amino-3-hydroxybutyric acid
H-DL-Thr-OH
DL-Threonine
L-Threonine
DL-苏氨酸
CAS Number
80-68-2
72-19-5
EC Number
201-300-6
MDL Number
MFCD00064270
MFCD00063722
Beilstein Number
1721647
Merck Index
149380
PubChem SID
162089833
PubChem CID
205

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.207432  H Acceptors
H Donor LogD (pH = 5.5) -3.4708102 
LogD (pH = 7.4) -3.4806278  Log P -3.4709635 
Molar Refractivity 26.4598 cm3 Polarizability 10.868561 Å3
Polar Surface Area 83.55 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
244°C expand Show data source
ca 244°C dec. expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
expand Show data source
Purity
98% expand Show data source
99% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02103050 external link
Purity: 99%
Crystalline

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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