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MFCD13196063 molecular structure
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2-(methylamino)butanoic acid hydrochloride

ChemBase ID: 72237
Molecular Formular: C5H12ClNO2
Molecular Mass: 153.60728
Monoisotopic Mass: 153.05565631
SMILES and InChIs

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

Cite this record

CBID:72237 http://www.chembase.cn/molecule-72237.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(methylamino)butanoic acid hydrochloride
IUPAC Traditional name
2-(methylamino)butanoic acid hydrochloride
Synonyms
2-(Methylamino)butanoic acid hydrochloride
MDL Number
MFCD13196063
PubChem SID
162037335
PubChem CID
23297521

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 23297521 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.267686  H Acceptors
H Donor LogD (pH = 5.5) -2.0951428 
LogD (pH = 7.4) -2.0952039  Log P -2.095006 
Molar Refractivity 29.7959 cm3 Polarizability 12.004493 Å3
Polar Surface Area 49.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
107 - 109°C expand Show data source
Hydrophobicity(logP)
-1.839 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Purity
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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