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144-90-1 molecular structure
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3-amino-2-methylpropanoic acid

ChemBase ID: 125058
Molecular Formular: C4H9NO2
Molecular Mass: 103.11976
Monoisotopic Mass: 103.06332853
SMILES and InChIs

SMILES:
O=C(O)C(C)CN
Canonical SMILES:
CC(C(=O)O)CN
InChI:
InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)
InChIKey:
QCHPKSFMDHPSNR-UHFFFAOYSA-N

Cite this record

CBID:125058 http://www.chembase.cn/molecule-125058.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-2-methylpropanoic acid
IUPAC Traditional name
(+)-β-aminoisobutyric acid
Synonyms
3-Aminoisobutyrate
3-Aminoisobutyric acid
DL-β-Aminoisobutyric acid
α-Methyl-β-alanine
DL-3-Aminoisobutyric acid
DL-3-Aminoisobutyric acid
3-amino-2-methylpropanoic acid
DL-β-氨基异丁酸
α-甲基-β-丙氨酸
DL-3-氨基异丁酸
3-氨基异丁酸
CAS Number
144-90-1
10569-72-9
EC Number
205-644-8
MDL Number
MFCD00008145
Beilstein Number
1720958
PubChem SID
24846156
24853033
162219408
PubChem CID
64956
CHEBI ID
27389
Chemspider ID
58481
KEGG ID
C05145
Wikipedia Title
3-Aminoisobutyric_acid

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.174954  H Acceptors
H Donor LogD (pH = 5.5) -2.6465561 
LogD (pH = 7.4) -2.6306484  Log P -2.6306787 
Molar Refractivity 25.2773 cm3 Polarizability 10.177998 Å3
Polar Surface Area 63.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
174 - 176°C expand Show data source
178-180 °C expand Show data source
179-182 °C(lit.) expand Show data source
Hydrophobicity(logP)
-2.614 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥99.0% (NT) expand Show data source
95% expand Show data source
98% expand Show data source
Grade
puriss. expand Show data source
Ignition Residue
~0.1% expand Show data source
Linear Formula
NH2CH2CH(CH3)COOH expand Show data source
NH2CH2-CH(CH3)COOH expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 217794 external link
Packaging
1, 5 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 217794.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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