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583823-94-3 molecular structure
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3-amino-3-methylbutanoic acid hydrochloride

ChemBase ID: 278021
Molecular Formular: C5H12ClNO2
Molecular Mass: 153.60728
Monoisotopic Mass: 153.05565631
SMILES and InChIs

SMILES:
C(C(=O)O)C(N)(C)C.Cl
Canonical SMILES:
OC(=O)CC(N)(C)C.Cl
InChI:
InChI=1S/C5H11NO2.ClH/c1-5(2,6)3-4(7)8;/h3,6H2,1-2H3,(H,7,8);1H
InChIKey:
ADZWCIFRFFXMIP-UHFFFAOYSA-N

Cite this record

CBID:278021 http://www.chembase.cn/molecule-278021.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-3-methylbutanoic acid hydrochloride
IUPAC Traditional name
3-amino-3-methylbutanoic acid hydrochloride
Synonyms
3-amino-3-methylbutanoic acid hydrochloride
CAS Number
583823-94-3
MDL Number
MFCD18911739
PubChem SID
164333931
PubChem CID
53536950

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 53536950 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.3127832  H Acceptors
H Donor LogD (pH = 5.5) -2.498422 
LogD (pH = 7.4) -2.4763112  Log P -2.4766216 
Molar Refractivity 29.7598 cm3 Polarizability 12.004493 Å3
Polar Surface Area 63.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
-2.435 expand Show data source
Purity
95% expand Show data source
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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