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60421-20-7 molecular structure
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benzyl 2-amino-2-methylpropanoate hydrochloride

ChemBase ID: 142861
Molecular Formular: C11H16ClNO2
Molecular Mass: 229.70324
Monoisotopic Mass: 229.08695644
SMILES and InChIs

SMILES:
CC(C)(C(=O)OCc1ccccc1)N.Cl
Canonical SMILES:
O=C(C(N)(C)C)OCc1ccccc1.Cl
InChI:
InChI=1S/C11H15NO2.ClH/c1-11(2,12)10(13)14-8-9-6-4-3-5-7-9;/h3-7H,8,12H2,1-2H3;1H
InChIKey:
OXUUEIDXKLFLER-UHFFFAOYSA-N

Cite this record

CBID:142861 http://www.chembase.cn/molecule-142861.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzyl 2-amino-2-methylpropanoate hydrochloride
IUPAC Traditional name
benzyl 2-amino-2-methylpropanoate hydrochloride
Synonyms
H-Aib-OBzl
2-Methylalanine benzyl ester hydrochloride
Benzyl 2-amino-2-methylpropionate hydrochloride
Benzyl α-aminoisobutyrate hydrochloride
2-甲基丙氨酸苄酯 盐酸盐
苄基-2-氨基-2-甲基丙酸酯 盐酸盐
α-氨基异丁酸苄酯 盐酸盐
CAS Number
60421-20-7
MDL Number
MFCD14155677
Beilstein Number
5149947
PubChem SID
162237087
PubChem CID
21415531

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
726354 external link Add to cart Please log in.
Data Source Data ID
PubChem 21415531 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.32595685  LogD (pH = 7.4) 1.3161474 
Log P 1.7244217  Molar Refractivity 54.5923 cm3
Polarizability 21.82144 Å3 Polar Surface Area 52.32 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
H2O: soluble50 mg/mL, clear, colorless expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98% (HPLC) expand Show data source
Compostion
carbon, 56.7-58.3% expand Show data source
nitrogen, 5.9-6.3% expand Show data source
Empirical Formula (Hill Notation)
C11H15NO2 · HCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 726354 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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