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1188263-67-3 molecular structure
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tert-butyl N-(3-aminopropyl)-N-methylcarbamate hydrochloride

ChemBase ID: 293377
Molecular Formular: C9H21ClN2O2
Molecular Mass: 224.72824
Monoisotopic Mass: 224.1291556
SMILES and InChIs

SMILES:
O=C(OC(C)(C)C)N(CCCN)C.Cl
Canonical SMILES:
NCCCN(C(=O)OC(C)(C)C)C.Cl
InChI:
InChI=1S/C9H20N2O2.ClH/c1-9(2,3)13-8(12)11(4)7-5-6-10;/h5-7,10H2,1-4H3;1H
InChIKey:
ZPISLPKNUNZUJQ-UHFFFAOYSA-N

Cite this record

CBID:293377 http://www.chembase.cn/molecule-293377.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-(3-aminopropyl)-N-methylcarbamate hydrochloride
IUPAC Traditional name
tert-butyl N-(3-aminopropyl)-N-methylcarbamate hydrochloride
Synonyms
tert-Butyl (3-aminopropyl)(methyl)carbamate hydrochloride
CAS Number
1188263-67-3
MDL Number
MFCD04973126
PubChem SID
180678908
PubChem CID
45072252

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD263167 Please log in.
Data Source Data ID
PubChem 45072252 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.6552272  LogD (pH = 7.4) -1.930894 
Log P 0.35329053  Molar Refractivity 52.5037 cm3
Polarizability 20.739033 Å3 Polar Surface Area 55.56 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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