3D Mol Similar

Z-THR(BZL)-OH

: Iupac Name：(2S,3R)-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoic acid; CAS No.: 69863-36-1; Molecular Weight：343.379; Modify Date.: 2022-11-11 20:28; Introduction: White powder View more+

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1. Names and Identifiers

: 1.1 Name; Z-THR(BZL)-OH; 1.2 Synonyms; (3R,2S)-3-Benzyloxy-2-benzyloxycarbonylaminobutyric acid Cbz-O-benzyl-L-threonine N-alpha-Benzyloxycarbonyl-O-benzyl-L-threonine N-ALPHA-CARBOBENZOXY-D-THREONINE BENZYL ETHER DICYCLOHEXYLAMMONIUM SALT N-ALPHA-CBZ-O-BENZYL-L-THREONINE N-Benzyloxycarbonyl-O-benzyl-L-threonine O-Benzyl-N-benzyloxycarbonyl-L-threonine Z-L-Thr(Bzl)-OH Z-THR(BZL) Z-Thr(Bzl)-OH; View all

1.3 CAS No.: 69863-36-1

1.4 CID: 7018810

1.5 Molecular Formula: C19H21NO5 (isomer)

1.6 Inchi: InChI=1S/C19H21NO5/c1-14(24-12-15-8-4-2-5-9-15)17(18(21)22)20-19(23)25-13-16-10-6-3-7-11-16/h2-11,14,17H,12-13H2,1H3,(H,20,23)(H,21,22)/t14-,17+/m1/s1

1.7 InChIkey: FVKJXAYBJIAXAU-PBHICJAKSA-N

1.8 Canonical Smiles: CC(C(C(=O)O)NC(=O)OCC1=CC=CC=C1)OCC2=CC=CC=C2

1.9 Isomers Smiles: C[C@H]([C@@H](C(=O)O)NC(=O)OCC1=CC=CC=C1)OCC2=CC=CC=C2

2. Properties

2.1 Density: 1.228

2.1 Melting point: 77-80 °C(lit.)

2.1 Boiling point: 539.3°C at 760 mmHg

2.1 Refractive index: 1.572

2.1 Flash Point: 280°C

2.1 Precise Quality: 343.14200

2.1 PSA: 84.86000

2.1 logP: 3.36220

2.1 Storage: Store at RT.

2.2 Chemical Properties: White powder Z-THR(BZL)-OHSupplier

2.3 pKa: 3.48±0.10(Predicted)

2.4 StorageTemp: Store at RT.

3. Safety and Handling

3.1 WGK Germany: 3

3.1 Safety: WGK Germany: 3

3.2 Specification: L-Threonine,N-[(phenylmethoxy)carbonyl]-O-(phenylmethyl)- (CAS NO.69863-36-1) is also called N-Cbz-O-Benzyl-L-threonine ; N-[(Benzyloxy)carbonyl]-O-benzyl-L-threonine; Z-Thr(Bzl)-OH ; Z-O-benzyl-L-threonine ; Z-Thr(Bzl)-OH .

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s)	no data available
Signal word	no data available
Hazard statement(s)	no data available
Precautionary statement(s)
Prevention	no data available
Response	no data available
Storage	no data available
Disposal	no data available

2.3 Other hazards which do not result in classification

no data available

View all

5. Synthesis Route

69863-36-1Total: 1 Synthesis Route

42001-91-2

501-53-1 152 Suppliers

69863-36-1 58 Suppliers

Literatures:
Aurelio, Luigi; Brownlee, Robert T. C.; Hughes, Andrew B. Australian Journal of Chemistry, 2008 , vol. 61, # 8 p. 615 - 629
Yield: ~88%

6. Precursor and Product

precursor:

501-53-1

42001-91-2

product :

4378-10-3

7. Computational chemical data

Molecular Weight: 343.379g/mol
Molecular Formula: C₁₉H₂₁NO₅
Compound Is Canonicalized: True
XLogP3-AA: 2.8
Exact Mass: 343.14197277
Monoisotopic Mass: 343.14197277
Complexity: 416
Rotatable Bond Count: 9
Hydrogen Bond Donor Count: 2
Hydrogen Bond Acceptor Count: 5
Topological Polar Surface Area: 84.9
Heavy Atom Count: 25
Defined Atom Stereocenter Count: 2
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAQCAAADDzhmAYyCILABgCIAiDSGAACAAAgAAAIiIGICIkKJjaAMTiPcAAl9gEYqAeAwCAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==