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936940-11-3 molecular structure
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(1-benzyl-1H-pyrazol-4-yl)methanamine

ChemBase ID: 143708
Molecular Formular: C11H13N3
Molecular Mass: 187.24102
Monoisotopic Mass: 187.11094743
SMILES and InChIs

SMILES:
c1ccc(cc1)Cn1cc(cn1)CN
Canonical SMILES:
NCc1cnn(c1)Cc1ccccc1
InChI:
InChI=1S/C11H13N3/c12-6-11-7-13-14(9-11)8-10-4-2-1-3-5-10/h1-5,7,9H,6,8,12H2
InChIKey:
MSUNGGQPLNEWHJ-UHFFFAOYSA-N

Cite this record

CBID:143708 http://www.chembase.cn/molecule-143708.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1-benzyl-1H-pyrazol-4-yl)methanamine
IUPAC Traditional name
(1-benzylpyrazol-4-yl)methanamine
Synonyms
1-(1-Benzyl-1H-pyrazol-4-yl)methanamine
1-(1-benzyl-1H-pyrazol-4-yl)methanamine
(1-benzyl-1H-pyrazol-4-yl)methylamine
CAS Number
936940-11-3
MDL Number
MFCD01175727
PubChem SID
162237925
PubChem CID
24704245

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 24704245 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.6741917  LogD (pH = 7.4) -0.42225862 
Log P 1.2513474  Molar Refractivity 68.0474 cm3
Polarizability 21.868933 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)
Hydrophobicity(logP)
0.977 expand Show data source
MSDS Link
Download expand Show data source
Purity
95% expand Show data source
Empirical Formula (Hill Notation)
C11H13N3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - CBR00201 external link
Other Notes
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Legal Information
Product of ChemBridge Corp.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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