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389621-78-7 molecular structure
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oxan-4-ylmethanamine hydrochloride

ChemBase ID: 23993
Molecular Formular: C6H14ClNO
Molecular Mass: 151.63446
Monoisotopic Mass: 151.07639175
SMILES and InChIs

SMILES:
C1(CCOCC1)CN.Cl
Canonical SMILES:
NCC1CCOCC1.Cl
InChI:
InChI=1S/C6H13NO.ClH/c7-5-6-1-3-8-4-2-6;/h6H,1-5,7H2;1H
InChIKey:
UZQOFHCSTMZYRE-UHFFFAOYSA-N

Cite this record

CBID:23993 http://www.chembase.cn/molecule-23993.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
oxan-4-ylmethanamine hydrochloride
(oxan-4-yl)methanamine hydrochloride
IUPAC Traditional name
oxan-4-ylmethanamine hydrochloride
Synonyms
4-(Aminomethyl)tetrahydro-2H-pyran hydrochloride 98%
C-(Tetrahydro-pyran-4-yl)-methylamine hydrochloride
4-AMinoMethyltetrahydropyran hydrochloride
CAS Number
389621-78-7
130290-79-8
MDL Number
MFCD03411928
PubChem SID
160987300
PubChem CID
44118690

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -3.2278585  LogD (pH = 7.4) -2.8138971 
Log P -0.20367202  Molar Refractivity 33.2123 cm3
Polarizability 13.269628 Å3 Polar Surface Area 35.25 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
180-185°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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