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27255-10-3 molecular structure
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3-[(6-chloropyridazin-3-yl)amino]propanoic acid

ChemBase ID: 77518
Molecular Formular: C7H8ClN3O2
Molecular Mass: 201.61032
Monoisotopic Mass: 201.03050419
SMILES and InChIs

SMILES:
n1nc(ccc1NCCC(=O)O)Cl
Canonical SMILES:
OC(=O)CCNc1ccc(nn1)Cl
InChI:
InChI=1S/C7H8ClN3O2/c8-5-1-2-6(11-10-5)9-4-3-7(12)13/h1-2H,3-4H2,(H,9,11)(H,12,13)
InChIKey:
OMLBYAICXYTGDX-UHFFFAOYSA-N

Cite this record

CBID:77518 http://www.chembase.cn/molecule-77518.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(6-chloropyridazin-3-yl)amino]propanoic acid
IUPAC Traditional name
3-[(6-chloropyridazin-3-yl)amino]propanoic acid
Synonyms
3-[(6-Chloropyridazin-3-yl)amino]propanoic acid
CAS Number
27255-10-3
MDL Number
MFCD06801345
PubChem SID
162042390
PubChem CID
15332170

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 15332170 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4093843  H Acceptors
H Donor LogD (pH = 5.5) -1.7882601 
LogD (pH = 7.4) -3.0409098  Log P 0.09204503 
Molar Refractivity 50.9218 cm3 Polarizability 17.822367 Å3
Polar Surface Area 75.11 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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