chempirical

Dl-threonine hydrate(2:1)

C8H20N2O7CAS 6028-28-0256.25 g/mol

Open in Covalent MOL file
OOHNH2HOOOHNH2HOH2O
AlcoholCarboxylic acidPrimary amine

Properties

Molecular formula
C8H20N2O7
Molar mass
256.25 g/mol
Exact mass
256.1271 Da
logP
-3.27Crippen estimate
Polar surface area
198.6 Ų
H-bond donors / acceptors
6 / 6
Rotatable bonds
4
Stereocentres
R, S, R, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
6028-28-0
SMILES
C[C@H]([C@@H](C(=O)O)N)O.C[C@H]([C@@H](C(=O)O)N)O.O
InChIKey
QMWHMAPAPXBPFN-PZXRSRGQSA-N
InChI
InChI=1S/2C4H9NO3.H2O/c2*1-2(6)3(5)4(7)8;/h2*2-3,6H,5H2,1H3,(H,7,8);1H2/t2*2-,3+;/m11./s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with Dl-threonine hydrate(2:1)

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

(S)-Threonine72-19-5Anhydrous L-Allothreonine28954-12-3Anhydrous, diastereomer D-Allothreonine24830-94-2Anhydrous, diastereomer Allothreonine144-98-9Anhydrous, diastereomer D-Threonine632-20-2Anhydrous, enantiomer (±)-Threonine80-68-2Anhydrous, enantiomer

Similar compounds

4-Hydroxyisoleucine21704-86-967 % similar (2S,3R,4S)-4-Hydroxyisoleucine55399-93-467 % similar 4-Hydroxy-L-isoleucine781658-23-967 % similar DL-Valine516-06-355 % similar D-Valine640-68-655 % similar Valine72-18-455 % similar (2S,3R)-(+)-2-Amino-3-hydroxy-4-methylpentanoic acid10148-71-755 % similar (2R,3S)-(-)-2-Amino-3-hydroxy-4-methylpentanoic acid87421-23-655 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook