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3196-73-4 molecular structure
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methyl 3-aminopropanoate hydrochloride

ChemBase ID: 55346
Molecular Formular: C4H10ClNO2
Molecular Mass: 139.5807
Monoisotopic Mass: 139.04000625
SMILES and InChIs

SMILES:
NCCC(=O)OC.Cl
Canonical SMILES:
COC(=O)CCN.Cl
InChI:
InChI=1S/C4H9NO2.ClH/c1-7-4(6)2-3-5;/h2-3,5H2,1H3;1H
InChIKey:
XPGRZDJXVKFLHQ-UHFFFAOYSA-N

Cite this record

CBID:55346 http://www.chembase.cn/molecule-55346.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-aminopropanoate hydrochloride
IUPAC Traditional name
methyl 3-aminopropanoate hydrochloride
Synonyms
Methyl 3-aminopropionate hydrochloride
Methyl beta-alaninate hydrochloride
β-Alanine methyl ester hydrochloride
methyl 3-aminopropanoate hydrochloride
3-氨基丙酸甲酯 盐酸盐
β-丙氨酸甲酯 盐酸盐
CAS Number
3196-73-4
MDL Number
MFCD00039060
Beilstein Number
3556748
PubChem SID
162060109
24845830
24891461
PubChem CID
2734767

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -3.7278106  LogD (pH = 7.4) -2.630606 
Log P -0.76456875  Molar Refractivity 25.4719 cm3
Polarizability 10.418138 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)
Melting Point
103-107 °C expand Show data source
104 - 106°C expand Show data source
Hydrophobicity(logP)
-0.399 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
2-8°C expand Show data source
Purity
≥98.0% (AT) expand Show data source
95% expand Show data source
Salt Data
HCl expand Show data source
Linear Formula
NH2CH2CH2COOCH3 · HCl expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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