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144-98-9 molecular structure
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(2R,3R)-2-amino-3-hydroxybutanoic acid

ChemBase ID: 3354
Molecular Formular: C4H9NO3
Molecular Mass: 119.11916
Monoisotopic Mass: 119.05824315
SMILES and InChIs

SMILES:
C[C@@H](O)[C@@H](N)C(=O)O
Canonical SMILES:
C[C@H]([C@H](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)/t2-,3-/m1/s1
InChIKey:
AYFVYJQAPQTCCC-PWNYCUMCSA-N

Cite this record

CBID:3354 http://www.chembase.cn/molecule-3354.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3R)-2-amino-3-hydroxybutanoic acid
IUPAC Traditional name
allo-threonine
D-allothreonine
Synonyms
D-Threonine
(2S,3R)-2-Amino-3-hydroxybutanoic acid
L-Threonine
DL-allo-Threonine
(2R,3R)-2-Amino-3-hydroxybutyric acid
D-allo-Threonine
H-D-allo-Thr-OH
D-Allo-Threonine
(2R,3R)-2-AMino-3-hydroxybutanoic acid
(2R,3R)-2-氨基-3-羟基丁酸
D-别苏氨酸
D-allo-苏氨酸
CAS Number
144-98-9
24830-94-2
632-20-2
72-19-5
EC Number
246-488-0
205-645-3
MDL Number
MFCD00067248
MFCD00064270
MFCD00004526
Beilstein Number
1721644
PubChem SID
46508810
24900098
24845872
160966795
24900431
PubChem CID
90624

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
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 
Log P -3.01  LOG S 0.6 
Solubility (Water) 4.77e+02 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
~278 °C (dec.) expand Show data source
245-247°C expand Show data source
268°C dec. expand Show data source
276 °C (dec.)(lit.) expand Show data source
Optical Rotation
[α]20/D -29±4°, c = 1% in 1 M HCl expand Show data source
[α]23/D -8.8°, c = 2 in H2O expand Show data source
-8.7 (c=2 in water) expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
RTECS
BA4050000 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
3 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥99.0% (TLC) expand Show data source
95+% expand Show data source
98% expand Show data source
99% expand Show data source
Grade
puriss. expand Show data source
Linear Formula
CH3CH(OH)CH(NH2)CO2H expand Show data source

DETAILS

DETAILS

DrugBank DrugBank
DrugBank - DB03700 external link
Drug information: experimental

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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