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332064-87-6 molecular structure
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(3R)-3-aminohex-5-ynoic acid hydrochloride

ChemBase ID: 141701
Molecular Formular: C6H10ClNO2
Molecular Mass: 163.6021
Monoisotopic Mass: 163.04000625
SMILES and InChIs

SMILES:
C#CC[C@H](CC(=O)O)N.Cl
Canonical SMILES:
C#CC[C@H](CC(=O)O)N.Cl
InChI:
InChI=1S/C6H9NO2.ClH/c1-2-3-5(7)4-6(8)9;/h1,5H,3-4,7H2,(H,8,9);1H/t5-;/m1./s1
InChIKey:
FVKOZZHCHSRKJA-NUBCRITNSA-N

Cite this record

CBID:141701 http://www.chembase.cn/molecule-141701.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R)-3-aminohex-5-ynoic acid hydrochloride
IUPAC Traditional name
(3R)-3-aminohex-5-ynoic acid hydrochloride
Synonyms
(R)-3-Amino-5-hexynoic acid hydrochloride
(R)-3-氨基-5-己炔酸 盐酸盐
(R)-3-氨基-5-己酸盐酸盐
CAS Number
332064-87-6
MDL Number
MFCD01860908
PubChem SID
162235935
PubChem CID
44203002

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44203002 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9065976  H Acceptors
H Donor LogD (pH = 5.5) -2.605527 
LogD (pH = 7.4) -2.5971975  Log P -2.596996 
Molar Refractivity 32.7082 cm3 Polarizability 12.750984 Å3
Polar Surface Area 63.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Optical Rotation
[α]/D -12.0±1°, c = 1 in H2O expand Show data source
Storage Warning
Air Sensitive 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
36/38 expand Show data source
Safety Statements
26 expand Show data source
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
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
≥94.5% (TLC) expand Show data source
95% expand Show data source
Empirical Formula (Hill Notation)
C6H9NO2 · HCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 711926 external link
Packaging
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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