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62-57-7 molecular structure
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2-amino-2-methylpropanoic acid

ChemBase ID: 2661
Molecular Formular: C4H9NO2
Molecular Mass: 103.11976
Monoisotopic Mass: 103.06332853
SMILES and InChIs

SMILES:
CC(C)(N)C(=O)O
Canonical SMILES:
OC(=O)C(N)(C)C
InChI:
InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)
InChIKey:
FUOOLUPWFVMBKG-UHFFFAOYSA-N

Cite this record

CBID:2661 http://www.chembase.cn/molecule-2661.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-2-methylpropanoic acid
IUPAC Traditional name
α-aminoisobutyric acid
Synonyms
Alpha-Aminoisobutyric Acid
2-Methylalanine
2-Aminoisobutyric acid
2-Amino-2-methylpropanoic acid
α-Aminoisobutyric acid
2-METHYLALANINE
Aib
2-Aminoisobutyric acid
alpha-Aminoisobutyric acid
α-Aminoisobutyric acid
α-AMINOISOBUTYRIC ACID
2-Aminoisobutyric acid
H-Aib-OH
α-氨基异丁酸
2-甲基丙氨酸
2-氨基异丁酸
α-氨基异丁酸
CAS Number
62-57-7
EC Number
200-544-0
MDL Number
MFCD00008049
Beilstein Number
506496
Merck Index
14445
PubChem SID
24888304
46508838
160966110
24846155
PubChem CID
6119
CHEBI ID
27971
Chemspider ID
5891
DrugBank ID
EXPT00471
KEGG ID
C03665
Wikipedia Title
2-Aminoisobutyric_acid

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 2.577008  H Acceptors
H Donor LogD (pH = 5.5) -2.408456 
LogD (pH = 7.4) -2.4099686  Log P -2.4082153 
Molar Refractivity 25.2106 cm3 Polarizability 10.177998 Å3
Polar Surface Area 63.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P -2.45  LOG S 0.51 
Solubility (Water) 3.37e+02 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
soluble in water expand Show data source
Apperance
white crystalline powder expand Show data source
Melting Point
>300°C expand Show data source
>300°C expand Show data source
≥300 °C expand Show data source
335 expand Show data source
335°C expand Show data source
Boiling Point
204.4°C expand Show data source
Density
1.09 g/mL expand Show data source
Hydrophobicity(logP)
-2.618 expand Show data source
pKa
2.36 (carboxyl), 10.21 (amino) expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
Storage Warning
IRRITANT expand Show data source
RTECS
AY7000000 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Safety Statements
22-24/25 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
~99% expand Show data source
≥99.0% (NT) expand Show data source
95% expand Show data source
98% expand Show data source
99% expand Show data source
Grade
puriss. expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Ignition Residue
≤0.3% expand Show data source
Linear Formula
(CH3)2C(NH2)COOH expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich Wikipedia Wikipedia DrugBank DrugBank
MP Biomedicals - 05207503 external link
MP Biomedicals Rare Chemical collection
MP Biomedicals - 02150352 external link
Purity: Approx. 99%
Sigma Aldrich - 850993 external link
Packaging
25, 100 g in poly bottle
DrugBank - DB02952 external link
Drug information: experimental

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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