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6249-56-5 molecular structure
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4-(trimethylazaniumyl)butanoate hydrochloride

ChemBase ID: 163507
Molecular Formular: C7H16ClNO2
Molecular Mass: 181.66044
Monoisotopic Mass: 181.08695644
SMILES and InChIs

SMILES:
[O-]C(=O)CCC[N+](C)(C)C.Cl
Canonical SMILES:
[O-]C(=O)CCC[N+](C)(C)C.Cl
InChI:
InChI=1S/C7H15NO2.ClH/c1-8(2,3)6-4-5-7(9)10;/h4-6H2,1-3H3;1H
InChIKey:
GNRKTORAJTTYIW-UHFFFAOYSA-N

Cite this record

CBID:163507 http://www.chembase.cn/molecule-163507.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(trimethylazaniumyl)butanoate hydrochloride
IUPAC Traditional name
butyrobetaine hydrochloride
Synonyms
3-Carboxy-N,N,N-trimethyl-1-propanaminium Chloride
(3-Carboxypropyl)trimethylammonium Chloride
N-Trimethyl-γ-aminobutyric Acid Chloride
γ-Butyrobetaine Hydrochloride
CAS Number
6249-56-5
PubChem SID
162257642
PubChem CID
71314459

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B759500 external link Add to cart
PubChem 71314459 external link
Data Source Data ID Price
TRC
B759500 external link Add to cart Please log in.
Data Source Data ID
PubChem 71314459 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.457565  H Acceptors
H Donor LogD (pH = 5.5) -3.2290494 
LogD (pH = 7.4) -3.198389  Log P -3.96851 
Molar Refractivity 62.2778 cm3 Polarizability 15.502083 Å3
Polar Surface Area 40.13 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B759500 external link
γ-Butyrobetaine is a synthetic carnitine related compound used as a transporter substrate in the cloning and sequencing of human carnitine transporter 2 (CT2).

REFERENCES

REFERENCES

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  • • Enomoto, A. et al.: J. Biol. Chem., 277, 36262 (2002)
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PATENTS

PATENTS

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INTERNET

INTERNET

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