AG00IAOD

6028-28-0 | rel-(2S,3R)-2-Amino-3-hydroxybutanoic acid hemihydrate

AG00IAOD

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CAS Number	6028-28-0
Catalog Number	AG00IAOD(AGN-PC-0OD2S2)
Chemical Name	rel-(2S,3R)-2-Amino-3-hydroxybutanoic acid hemihydrate
IUPAC Name	(2S,3R)-2-amino-3-hydroxybutanoic acid;hydrate
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
InChI Key	QMWHMAPAPXBPFN-PZXRSRGQSA-N
MDL Number	MFCD00063722
Molecular Formula	C8H20N2O7
Molecular Weight	256.2536
SMILES	O.N[C@H](C(=O)O)[C@@H](C)O.N[C@H](C(=O)O)[C@@H](C)O
Synonyms	DL-Threonine hydrate(2:1), 6028-28-0, KS-000010UV, AK320896, L-threonine, DL-Threonine, hydrate (2:1), 2-Amino-3-hydroxybutanoic acid dihydrate,

Complexity	93.3
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	3
Defined Atom Stereocenter Count	4
Defined Bond Stereocenter Count	0
Exact Mass	256.127g/mol
Formal Charge	0
Heavy Atom Count	17
Hydrogen Bond Acceptor Count	9
Hydrogen Bond Donor Count	7
Isotope Atom Count	0
Molecular Weight	256.255g/mol
Monoisotopic Mass	256.127g/mol
Rotatable Bond Count	4
Topological Polar Surface Area	168A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

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