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92398-47-5 molecular structure
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methyl 1-aminocyclobutane-1-carboxylate hydrochloride

ChemBase ID: 71028
Molecular Formular: C6H12ClNO2
Molecular Mass: 165.61798
Monoisotopic Mass: 165.05565631
SMILES and InChIs

SMILES:
C1(CCC1)(C(=O)OC)N.Cl
Canonical SMILES:
COC(=O)C1(N)CCC1.Cl
InChI:
InChI=1S/C6H11NO2.ClH/c1-9-5(8)6(7)3-2-4-6;/h2-4,7H2,1H3;1H
InChIKey:
LLCSDOKIBIMJNU-UHFFFAOYSA-N

Cite this record

CBID:71028 http://www.chembase.cn/molecule-71028.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 1-aminocyclobutane-1-carboxylate hydrochloride
IUPAC Traditional name
methyl 1-aminocyclobutane-1-carboxylate hydrochloride
Synonyms
Methyl 1-aminocyclobutanecarboxylate hydrochloride
methyl 1-aminocyclobutane-1-carboxylate hydrochloride
CAS Number
92398-47-5
MDL Number
MFCD04115288
PubChem SID
162036734
PubChem CID
42614147

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 42614147 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.8043457  LogD (pH = 7.4) -0.20171265 
Log P 0.13669886  Molar Refractivity 32.6245 cm3
Polarizability 13.364334 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
132 - 134°C expand Show data source
Hydrophobicity(logP)
0.065 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
95.0 expand Show data source
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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