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202207-79-2 molecular structure
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tert-butyl N-[2-(methylamino)ethyl]carbamate hydrochloride

ChemBase ID: 74289
Molecular Formular: C8H19ClN2O2
Molecular Mass: 210.70166
Monoisotopic Mass: 210.11350554
SMILES and InChIs

SMILES:
O(C(=O)NCCNC)C(C)(C)C.Cl
Canonical SMILES:
CNCCNC(=O)OC(C)(C)C.Cl
InChI:
InChI=1S/C8H18N2O2.ClH/c1-8(2,3)12-7(11)10-6-5-9-4;/h9H,5-6H2,1-4H3,(H,10,11);1H
InChIKey:
YHLRIQZPTHKMQS-UHFFFAOYSA-N

Cite this record

CBID:74289 http://www.chembase.cn/molecule-74289.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-[2-(methylamino)ethyl]carbamate hydrochloride
IUPAC Traditional name
tert-butyl N-[2-(methylamino)ethyl]carbamate hydrochloride
Synonyms
2-(Methylamino)ethylamine hydrochloride, N1-BOC protected
N-(tert-Butoxycarbonyl)-2-(methylamino)ethylamine hydrochloride
tert-Butyl [2-(methylamino)ethyl]carbamate hydrochloride
CAS Number
202207-79-2
MDL Number
MFCD06796281
PubChem SID
162039208
PubChem CID
17750353

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 17750353 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.481636  H Acceptors
H Donor LogD (pH = 5.5) -2.6803572 
LogD (pH = 7.4) -1.6403749  Log P 0.5022351 
Molar Refractivity 47.5162 cm3 Polarizability 18.901976 Å3
Polar Surface Area 50.36 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
129-130°C expand Show data source
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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