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MFCD17480453 molecular structure
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(4-bromo-1H-pyrazol-5-yl)methanamine hydrobromide

ChemBase ID: 270683
Molecular Formular: C4H7Br2N3
Molecular Mass: 256.92648
Monoisotopic Mass: 254.90067124
SMILES and InChIs

SMILES:
c1(c(cn[nH]1)Br)CN.Br
Canonical SMILES:
NCc1c(Br)cn[nH]1.Br
InChI:
InChI=1S/C4H6BrN3.BrH/c5-3-2-7-8-4(3)1-6;/h2H,1,6H2,(H,7,8);1H
InChIKey:
AKWATXIIQOCUCZ-UHFFFAOYSA-N

Cite this record

CBID:270683 http://www.chembase.cn/molecule-270683.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4-bromo-1H-pyrazol-5-yl)methanamine hydrobromide
IUPAC Traditional name
(4-bromo-2H-pyrazol-3-yl)methanamine hydrobromide
Synonyms
(4-bromo-1H-pyrazol-5-yl)methanamine hydrobromide
MDL Number
MFCD17480453
PubChem SID
164326593
PubChem CID
50987360

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-69730 external link Add to cart Please log in.
Data Source Data ID
PubChem 50987360 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.740805  H Acceptors
H Donor LogD (pH = 5.5) -2.6556427 
LogD (pH = 7.4) -1.0949278  Log P 0.091951996 
Molar Refractivity 35.7191 cm3 Polarizability 13.454544 Å3
Polar Surface Area 54.7 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.28 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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