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1217445-93-6 molecular structure
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(2S)-2-azido-4-(methylsulfanyl)butanoic acid; cyclohexanamine

ChemBase ID: 142263
Molecular Formular: C11H22N4O2S
Molecular Mass: 274.38298
Monoisotopic Mass: 274.14634696
SMILES and InChIs

SMILES:
CSCC[C@@H](C(=O)O)N=[N+]=[N-].C1CCC(CC1)N
Canonical SMILES:
NC1CCCCC1.CSCC[C@@H](C(=O)O)N=[N+]=[N-]
InChI:
InChI=1S/C6H13N.C5H9N3O2S/c7-6-4-2-1-3-5-6;1-11-3-2-4(5(9)10)7-8-6/h6H,1-5,7H2;4H,2-3H2,1H3,(H,9,10)/t;4-/m.0/s1
InChIKey:
FRHPKUPOSMDXLD-VWMHFEHESA-N

Cite this record

CBID:142263 http://www.chembase.cn/molecule-142263.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-azido-4-(methylsulfanyl)butanoic acid; cyclohexanamine
IUPAC Traditional name
(2S)-2-azido-4-(methylsulfanyl)butanoic acid; cyclohexylamine
Synonyms
(S)-2-Azido-4-(methylmercapto)butyric acid cyclohexylammonium salt
L-Azidomethionin cyclohexylammonium salt
N3-Met-OH CHA salt
(S)-2-Azido-4-(methylthio)butanoic acid cyclohexylammonium salt
(S)-2-叠氮-4-(甲基巯基)丁酸 环己铵盐
L-叠氮蛋氨酸 环己铵盐
N3-Met-OH CHA 盐
(S)-2-叠氮-4-(甲硫基)丁酸 环己铵盐
CAS Number
1217445-93-6
MDL Number
MFCD11223831
PubChem SID
162236493
PubChem CID
66519962

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
714267 external link Add to cart Please log in.
Data Source Data ID
PubChem 66519962 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7705388  H Acceptors
H Donor LogD (pH = 5.5) -0.84475684 
LogD (pH = 7.4) -2.3897672  Log P 0.9999433 
Molar Refractivity 42.221 cm3 Polarizability 15.903713 Å3
Polar Surface Area 66.73 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Optical Rotation
[α]/D -115.0±3.0°, c = 1 in methanol 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 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
Storage Temperature
2-8°C expand Show data source
Purity
≥98% (TLC) expand Show data source
Compostion
carbon, 47.6-48.6% expand Show data source
nitrogen, 20.0-20.8% expand Show data source
Empirical Formula (Hill Notation)
C5H9N3O2S · C6H13N expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 714267 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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