Home > Compound List > Compound details
562803-76-3 molecular structure
click picture or here to close

[3-(1H-pyrazol-1-ylmethyl)phenyl]methanamine

ChemBase ID: 78585
Molecular Formular: C11H13N3
Molecular Mass: 187.24102
Monoisotopic Mass: 187.11094743
SMILES and InChIs

SMILES:
n1cccn1Cc1cccc(c1)CN
Canonical SMILES:
NCc1cccc(c1)Cn1cccn1
InChI:
InChI=1S/C11H13N3/c12-8-10-3-1-4-11(7-10)9-14-6-2-5-13-14/h1-7H,8-9,12H2
InChIKey:
XKFHMAZBNKKNMT-UHFFFAOYSA-N

Cite this record

CBID:78585 http://www.chembase.cn/molecule-78585.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[3-(1H-pyrazol-1-ylmethyl)phenyl]methanamine
IUPAC Traditional name
[3-(pyrazol-1-ylmethyl)phenyl]methanamine
Synonyms
3-(1H-pyrazol-1-ylmethyl)benzylamine
[3-(1H-pyrazol-1-ylmethyl)phenyl]methanamine
3-[(1H-Pyrazol-1-yl)methyl]benzylamine
1-[3-(Aminomethyl)benzyl]-1H-pyrazole
{3-[(1H-Pyrazol-1-yl)methyl]phenyl}methylamine 97+%
CAS Number
562803-76-3
MDL Number
MFCD08572164
PubChem SID
162043348
PubChem CID
16640564

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16640564 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.7369461  LogD (pH = 7.4) -0.799858 
Log P 1.2513474  Molar Refractivity 68.0474 cm3
Polarizability 21.86822 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)
1.167 expand Show data source
Storage Warning
Irritant expand Show data source
Purity
90% expand Show data source
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle