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848697-17-6 molecular structure
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2-amino-4-chloropyrimidine-5-carbaldehyde

ChemBase ID: 804490
Molecular Formular: C5H4ClN3O
Molecular Mass: 157.55776
Monoisotopic Mass: 157.00428944
SMILES and InChIs

SMILES:
c1(c(nc(nc1)N)Cl)C=O
Canonical SMILES:
O=Cc1cnc(nc1Cl)N
InChI:
InChI=1S/C5H4ClN3O/c6-4-3(2-10)1-8-5(7)9-4/h1-2H,(H2,7,8,9)
InChIKey:
HQPIRYBQWBFUSV-UHFFFAOYSA-N

Cite this record

CBID:804490 http://www.chembase.cn/molecule-804490.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-4-chloropyrimidine-5-carbaldehyde
IUPAC Traditional name
2-amino-4-chloropyrimidine-5-carbaldehyde
Synonyms
2-AMINO-4-CHLOROPYRIMIDINE-5-CARBOXALDEHYDE
CAS Number
848697-17-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O21503 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O21503 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.483366  H Acceptors
H Donor LogD (pH = 5.5) 0.43596444 
LogD (pH = 7.4) 0.43631524  Log P 0.4363197 
Molar Refractivity 39.8188 cm3 Polarizability 13.658102 Å3
Polar Surface Area 68.87 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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