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15231-41-1 molecular structure
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tert-butyl 3-aminopropanoate hydrochloride

ChemBase ID: 34829
Molecular Formular: C7H16ClNO2
Molecular Mass: 181.66044
Monoisotopic Mass: 181.08695644
SMILES and InChIs

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

Cite this record

CBID:34829 http://www.chembase.cn/molecule-34829.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 3-aminopropanoate hydrochloride
IUPAC Traditional name
tert-butyl 3-aminopropanoate hydrochloride
Synonyms
tert-Butyl 3-aminopropanoate hydrochloride
β-Alanine t-butyl ester hydrochloride
CAS Number
15231-41-1
58620-93-2
MDL Number
MFCD00058258
PubChem SID
24890719
160998136
PubChem CID
16218890

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.6738484  LogD (pH = 7.4) -1.5766307 
Log P 0.2893909  Molar Refractivity 39.2775 cm3
Polarizability 15.9186325 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)
Hydrophobicity(logP)
0.838 expand Show data source
Storage Warning
IRRITANT 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
TSCA Listed
false expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
96% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C7H15NO2 · HCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - A3041 external link
Biochem/physiol Actions
β-Alanine t-butyl ester is a C-terminal blocked derivative of β-alanine.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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