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167222-94-8 molecular structure
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3-(methylamino)butanoic acid hydrochloride

ChemBase ID: 55174
Molecular Formular: C5H12ClNO2
Molecular Mass: 153.60728
Monoisotopic Mass: 153.05565631
SMILES and InChIs

SMILES:
C(CC(=O)O)(C)NC.Cl
Canonical SMILES:
CC(NC)CC(=O)O.Cl
InChI:
InChI=1S/C5H11NO2.ClH/c1-4(6-2)3-5(7)8;/h4,6H,3H2,1-2H3,(H,7,8);1H
InChIKey:
IDYRLRYWPQNZMO-UHFFFAOYSA-N

Cite this record

CBID:55174 http://www.chembase.cn/molecule-55174.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(methylamino)butanoic acid hydrochloride
IUPAC Traditional name
3-(methylamino)butanoic acid hydrochloride
Synonyms
3-(Methylamino)butanoic acid hydrochloride
CAS Number
167222-94-8
MDL Number
MFCD18071168
PubChem SID
162059937
PubChem CID
53433749

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 53433749 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.04159  H Acceptors
H Donor LogD (pH = 5.5) -2.544861 
LogD (pH = 7.4) -2.533153  Log P -2.5331259 
Molar Refractivity 29.8962 cm3 Polarizability 12.004493 Å3
Polar Surface Area 49.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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