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130317-10-1 molecular structure
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tert-butyl (5S)-5-benzyl-2-oxomorpholine-4-carboxylate

ChemBase ID: 148531
Molecular Formular: C16H21NO4
Molecular Mass: 291.34224
Monoisotopic Mass: 291.14705816
SMILES and InChIs

SMILES:
CC(C)(C)OC(=O)N1CC(=O)OC[C@@H]1Cc1ccccc1
Canonical SMILES:
O=C(N1CC(=O)OC[C@@H]1Cc1ccccc1)OC(C)(C)C
InChI:
InChI=1S/C16H21NO4/c1-16(2,3)21-15(19)17-10-14(18)20-11-13(17)9-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3/t13-/m0/s1
InChIKey:
NQZZZVQLJCFCGL-ZDUSSCGKSA-N

Cite this record

CBID:148531 http://www.chembase.cn/molecule-148531.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl (5S)-5-benzyl-2-oxomorpholine-4-carboxylate
IUPAC Traditional name
tert-butyl (5S)-5-benzyl-2-oxomorpholine-4-carboxylate
Synonyms
tert-Butyl (S)-(-)-5-benzyl-2-oxo-4-morpholinecarboxylate
(S)-(-)-N-Boc-5-benzyl-2-oxomorpholine
(S)-(-)-5-苄基-2-氧代-4-吗啉羧酸叔丁酯
(S)-(-)-N-Boc-5-苄基-2-氧代吗啉
CAS Number
130317-10-1
MDL Number
MFCD01863515
PubChem SID
24871663
162242706
PubChem CID
16213224

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
479926 external link Add to cart Please log in.
Data Source Data ID
PubChem 16213224 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.6155684  LogD (pH = 7.4) 2.6155684 
Log P 2.6155684  Molar Refractivity 77.611 cm3
Polarizability 30.697048 Å3 Polar Surface Area 55.84 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
98-100 °C(lit.) expand Show data source
Optical Rotation
[α]20/D -14.5°, c = 2.45 in chloroform expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
99% expand Show data source
Empirical Formula (Hill Notation)
C16H21NO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 479926 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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