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423768-52-9 molecular structure
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(1,5-dimethyl-1H-pyrazol-3-yl)methanamine

ChemBase ID: 74700
Molecular Formular: C6H11N3
Molecular Mass: 125.17164
Monoisotopic Mass: 125.09529737
SMILES and InChIs

SMILES:
n1c(cc(n1C)C)CN
Canonical SMILES:
NCc1nn(c(c1)C)C
InChI:
InChI=1S/C6H11N3/c1-5-3-6(4-7)8-9(5)2/h3H,4,7H2,1-2H3
InChIKey:
JGYXJOBBROGMLL-UHFFFAOYSA-N

Cite this record

CBID:74700 http://www.chembase.cn/molecule-74700.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1,5-dimethyl-1H-pyrazol-3-yl)methanamine
IUPAC Traditional name
(1,5-dimethylpyrazol-3-yl)methanamine
Synonyms
3-(Aminomethyl)-1,5-dimethyl-1H-pyrazole
(1,5-dimethyl-1H-pyrazol-3-yl)methylamine
CAS Number
423768-52-9
MDL Number
MFCD03422531
PubChem SID
162039619
PubChem CID
2776367

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2776367 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.8551328  LogD (pH = 7.4) -1.2326844 
Log P -0.19209248  Molar Refractivity 48.0623 cm3
Polarizability 14.021952 Å3 Polar Surface Area 43.84 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
201.2-204.8°C/0.3mm expand Show data source
Storage Warning
Corrosive/Light Sensitive/Store under Argon/Keep Cold expand Show data source
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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