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2812-32-0 molecular structure
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2-(dimethylamino)-3-methylbutanoic acid hydrochloride

ChemBase ID: 72256
Molecular Formular: C7H16ClNO2
Molecular Mass: 181.66044
Monoisotopic Mass: 181.08695644
SMILES and InChIs

SMILES:
C(=O)(C(N(C)C)C(C)C)O.Cl
Canonical SMILES:
CC(C(C(=O)O)N(C)C)C.Cl
InChI:
InChI=1S/C7H15NO2.ClH/c1-5(2)6(7(9)10)8(3)4;/h5-6H,1-4H3,(H,9,10);1H
InChIKey:
NZYWZWKVXHNDDW-UHFFFAOYSA-N

Cite this record

CBID:72256 http://www.chembase.cn/molecule-72256.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(dimethylamino)-3-methylbutanoic acid hydrochloride
IUPAC Traditional name
2-(dimethylamino)-3-methylbutanoic acid hydrochloride
Synonyms
N,N-Dimethylvaline hydrochloride
CAS Number
2812-32-0
MDL Number
MFCD17976986
PubChem SID
162037341
PubChem CID
71299250

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 71299250 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.1166964  H Acceptors
H Donor LogD (pH = 5.5) -1.6060672 
LogD (pH = 7.4) -1.6062429  Log P -1.6059741 
Molar Refractivity 39.5622 cm3 Polarizability 15.66981 Å3
Polar Surface Area 40.54 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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