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4711-00-6 molecular structure
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(1S,2R,6R,8R,9S)-8-(azidomethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane

ChemBase ID: 142537
Molecular Formular: C12H19N3O5
Molecular Mass: 285.29636
Monoisotopic Mass: 285.13247072
SMILES and InChIs

SMILES:
CC1(O[C@H]2[C@H](O[C@H]3[C@@H]([C@H]2O1)OC(O3)(C)C)CN=[N+]=[N-])C
Canonical SMILES:
[N-]=[N+]=NC[C@H]1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C
InChI:
InChI=1S/C12H19N3O5/c1-11(2)17-7-6(5-14-15-13)16-10-9(8(7)18-11)19-12(3,4)20-10/h6-10H,5H2,1-4H3/t6-,7+,8+,9-,10-/m1/s1
InChIKey:
KIBLVBPHQCVUFG-SOYHJAILSA-N

Cite this record

CBID:142537 http://www.chembase.cn/molecule-142537.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2R,6R,8R,9S)-8-(azidomethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
IUPAC Traditional name
(1S,2R,6R,8R,9S)-8-(azidomethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
Synonyms
6-Azido-6-deoxy-1,2:3,4-di-O-isopropylidene-α-D-galactopyranose
6-叠氮-6-脱氧-1,2:3,4-二-O-异亚丙基-α-D-吡喃半乳糖
CAS Number
4711-00-6
MDL Number
MFCD02683313
PubChem SID
162236765
PubChem CID
11781095

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
712736 external link Add to cart Please log in.
Data Source Data ID
PubChem 11781095 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.530916  H Acceptors
H Donor LogD (pH = 5.5) 1.1786088 
LogD (pH = 7.4) 1.1786088  Log P 1.2926544 
Molar Refractivity 66.6299 cm3 Polarizability 26.564737 Å3
Polar Surface Area 75.58 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Optical Rotation
[α]/D -92.0±3.0°, c = 1 in ethyl acetate expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/21/22-36/37/38-68 expand Show data source
Safety Statements
26-36/37 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H315-H319-H332-H335-H341 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥96% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C12H19N3O5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 712736 external link
Packaging
100 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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