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114519-06-1(freeacid) molecular structure
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(2S)-2-azido-5-(tert-butoxy)-5-oxopentanoic acid; N-cyclohexylcyclohexanamine

ChemBase ID: 142600
Molecular Formular: C21H38N4O4
Molecular Mass: 410.55082
Monoisotopic Mass: 410.28930572
SMILES and InChIs

SMILES:
CC(C)(C)OC(=O)CC[C@@H](C(=O)O)N=[N+]=[N-].C1CCC(CC1)NC1CCCCC1
Canonical SMILES:
C1CCC(CC1)NC1CCCCC1.[N-]=[N+]=N[C@H](C(=O)O)CCC(=O)OC(C)(C)C
InChI:
InChI=1S/C12H23N.C9H15N3O4/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-9(2,3)16-7(13)5-4-6(8(14)15)11-12-10/h11-13H,1-10H2;6H,4-5H2,1-3H3,(H,14,15)/t;6-/m.0/s1
InChIKey:
HUGJJWGCHPWKGY-ZCMDIHMWSA-N

Cite this record

CBID:142600 http://www.chembase.cn/molecule-142600.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-azido-5-(tert-butoxy)-5-oxopentanoic acid; N-cyclohexylcyclohexanamine
IUPAC Traditional name
(2S)-2-azido-5-(tert-butoxy)-5-oxopentanoic acid; dicha
Synonyms
(S)-2-Azidoglutaric acid 5-tert-butyl ester (dicyclohexylammonium) salt
(S)-2-Azido-pentanedioic acid 5-tert-butyl ester (dicyclohexylammonium) salt
Azido-Glu(OtBu)-OH (dicyclohexylammonium) salt
N3-Glu(OtBu)-OH (dicyclohexylammonium) salt
(S)-5-tert-Butyl hydrogen 2-azidoglutarate (dicyclohexylammonium) salt
(S)-2-叠氮-戊二酸 5-叔丁酯 二环己基铵盐
(S)-2-叠氮基戊二酸 5-叔丁酯 二环己基铵盐
Azido-Glu(OtBu)-OH 二环己基铵盐
N3-Glu(OtBu)-OH 二环己基铵盐
(S)-5-叔丁基氢 2-叠氮基戊二酸酯 二环己基铵盐
CAS Number
114519-06-1(freeacid)
MDL Number
MFCD12546000
Beilstein Number
5283884
PubChem SID
162236827
PubChem CID
71310769

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
690554 external link Add to cart Please log in.
Data Source Data ID
PubChem 71310769 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7962768  H Acceptors
H Donor LogD (pH = 5.5) -0.62461936 
LogD (pH = 7.4) -2.1829162  Log P 1.195218 
Molar Refractivity 54.4974 cm3 Polarizability 21.026392 Å3
Polar Surface Area 93.03 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
138-142 °C expand Show data source
Optical Rotation
[α]/D +30±2°, c = 1% in ethanol expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98.5% (CE) expand Show data source
99% expand Show data source
Empirical Formula (Hill Notation)
C9H15N3O4 · C12H23N expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 690554 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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