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1038392-15-2 molecular structure
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[1-(oxan-2-yl)-1H-pyrazol-4-yl]methanamine

ChemBase ID: 796356
Molecular Formular: C9H15N3O
Molecular Mass: 181.2349
Monoisotopic Mass: 181.12151212
SMILES and InChIs

SMILES:
C(N)c1cnn(c1)C1OCCCC1
Canonical SMILES:
NCc1cnn(c1)C1CCCCO1
InChI:
InChI=1S/C9H15N3O/c10-5-8-6-11-12(7-8)9-3-1-2-4-13-9/h6-7,9H,1-5,10H2
InChIKey:
AMLIQJDXZAPTJT-UHFFFAOYSA-N

Cite this record

CBID:796356 http://www.chembase.cn/molecule-796356.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[1-(oxan-2-yl)-1H-pyrazol-4-yl]methanamine
IUPAC Traditional name
[1-(oxan-2-yl)pyrazol-4-yl]methanamine
Synonyms
(1-(Tetrahydro-2H-pyran-2-yl)-1H-pyrazol-4-yl)MethanaMine
CAS Number
1038392-15-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O2460 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O2460 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.4922862  LogD (pH = 7.4) -1.2219232 
Log P 0.42744154  Molar Refractivity 61.4683 cm3
Polarizability 19.671356 Å3 Polar Surface Area 53.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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