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120747-86-6 molecular structure
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5-(chloromethyl)pyrimidin-2-amine hydrochloride

ChemBase ID: 804611
Molecular Formular: C5H7Cl2N3
Molecular Mass: 180.03518
Monoisotopic Mass: 179.0017026
SMILES and InChIs

SMILES:
Cl.c1(cnc(nc1)N)CCl
Canonical SMILES:
ClCc1cnc(nc1)N.Cl
InChI:
InChI=1S/C5H6ClN3.ClH/c6-1-4-2-8-5(7)9-3-4;/h2-3H,1H2,(H2,7,8,9);1H
InChIKey:
HZCDXBZHIFMCGF-UHFFFAOYSA-N

Cite this record

CBID:804611 http://www.chembase.cn/molecule-804611.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(chloromethyl)pyrimidin-2-amine hydrochloride
IUPAC Traditional name
5-(chloromethyl)pyrimidin-2-amine hydrochloride
Synonyms
2-AMINO-5-CHLOROMETHYLPYRIMIDINE HYDROCHLORIDE
CAS Number
120747-86-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O21702 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O21702 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.580523  H Acceptors
H Donor LogD (pH = 5.5) 0.4844412 
LogD (pH = 7.4) 0.48680735  Log P 0.48683763 
Molar Refractivity 37.2356 cm3 Polarizability 13.392671 Å3
Polar Surface Area 51.8 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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